Natural Product (NP) Details

General Information of the NP (ID: NP8194)
Name
Calcitonin
Synonyms
Calcitonin-salmon; Thyrocalcitonin (salmon); Cibacalcin; Salmon calcitonin; Calcitonina; Calcitar; Fortical; Bionocalcin; Calcimonta; Calcitoran; Cibacalcine; Eptacalcin; Miracalcic; Osseocalcina; Ostostabil; Porostenina; Prontocalcin; Rulicalcin; Salmocalcin; Salmotonin; Tonocalcin; Astronin; Biocalcin; Calciben; Calcinil; Calcioton; Calogen; Calsynar; Caltine; Catonin; Citonina; Ipocalcin; Kalsimin; Oseototal; Osteobion; Osteovis; Ostosalm; Quosten; Riostin; Salcatyn; Salmofar; Stalcin; Staporos; Steocin; Cadens; Casalm; Ostora; Salcat; Ucecal; Calco; Karil; Sical; Isi-calcin; Calcitonin,salmon; Calsynar Lyo L; Calcitonin(salmon); Calcitonin, salmar; Salmon calcitonin I; Calcitonin vom lachs; Calcitonine de saumon; TZ-CT; Salmon calcitonin-(I-32); Salmon calcitonin-(1-32); CHEBI:3306; Calcitonin, salmon, for bioassay; Calcitonin [USAN:INN:BAN:JAN]; EINECS 256-342-8; NCGC00167232-01; Calcitonin salmon, >=97% (HPLC), powder; Calcitonin salmon, European Pharmacopoeia (EP) Reference Standard; Calcitonin salmon, United States Pharmacopeia (USP) Reference Standard; cyclo-[Cys-Ser-Asn-Leu-Ser-Thr-Cys]-Val-Leu-Gly-Lys-Leu-Ser-Gln-Glu-Leu-His-Lys-Leu-Gln-Thr-Tyr-Pro-Arg-Thr-Asn-Thr-Gly-Ser-Gly-Thr-Pro-NH2; L-Cysteinyl-L-seryl-L-asparaginyl-L-leucyl-L-seryl-L-threonyl-L-cysteinyl-L-valyl-L-leucylglycyl-L-lysyl-L-leucyl-L-seryl-L-glutaminyl-L-alpha-glutamyl-L-leucyl-L-histidyl-L-lysyl-L-leucyl-L-glutaminyl-L-threonyl-L-tyrosyl-L-prolyl-L-arginyl-L-threonyl-L-asparaginyl-L-threonylglycyl-L-serylglycyl-L-threonyl-L-prolinamide, cyclic(1-7)-disulfide
    Click to Show/Hide
Species Origin Homo sapiens ...     Click to Show/Hide
Homo sapiens
Kingdom: Metazoa
Phylum: Chordata
Class: Mammalia
Order: Primates
Family: Hominidae
Genus: Homo
Species: Homo sapiens
Disease Bone paget disease [ICD-11: FB85] Approved [1]
Structure
Click to Download Mol
2D MOL

3D MOL

ADMET Property
Absporption
Caco-2 Permeability
 -6.877
 
MDCK Permeability
 -5.24
 
PAMPA
 +++
 
HIA
 +++
 
Distribution
VDss
 -1.028
 
PPB
 -37.6%
 
BBB
 - - -
 
Metabolism
CYP1A2 inhibitor
 - - -
CYP1A2 substrate
 - - -
CYP2C19 inhibitor
 - - -
CYP2C19 substrate
 - - -
CYP2C9 inhibitor
 - - -
CYP2C9 substrate
 - - -
CYP2D6 inhibitor
 - - -
CYP2D6 substrate
 - - -
CYP3A4 inhibitor
 - - -
CYP3A4 substrate
 - - -
CYP2B6 inhibitor
 - - -
CYP2B6 substrate
 - - -
CYP2C8 inhibitor
 - - -
HLM Stability
 - - -
 
Excretion
CLplasma
 -0.011
 
T1/2
 3.328
Toxicity
DILI
 - - -
 
Rat Oral Acute Toxicity
 - - -
 
FDAMDD
 - - -
 
Respiratory
 - - -
 
Human Hepatotoxicity
 - - -
 
Ototoxicity
 +++
 
Drug-induced Nephrotoxicity
 +++
 
Drug-induced Neurotoxicity
 - - -
 
Hematotoxicity
 - - -
 
Genotoxicity
 +++
 
Tips: 1. For the classification endpoints, the prediction probability values are transformed into six symbols: 0-0.1 (- - -), 0.1-0.3 (- -), 0.3-0.5 (-), 0.5-0.7 (+), 0.7-0.9 (++), and 0.9-1.0 (+++). 2. Additionally, the corresponding relationships of the three labels are as follows: excellent; medium; poor.
    Click to Show/Hide
    Click to Show/Hide the Molecular Information and External Link(s) of This Natural Product
Formula
C145H240N44O48S2
PubChem CID
16220016
Canonical SMILES
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CO)N)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC2=CN=CN2)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)N4CCCC4C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NC(C(C)O)C(=O)N5CCCC5C(=O)N)C(C)O)CO
InChI
1S/C145H240N44O48S2/c1-65(2)45-86(175-139(232)110(70(11)12)183-136(229)99-63-239-238-62-79(148)117(210)178-96(59-191)134(227)174-92(52-104(151)202)131(224)172-90(49-69(9)10)129(222)180-98(61-193)135(228)187-114(74(16)197)142(235)181-99)118(211)158-55-106(204)162-80(25-18-20-40-146)120(213)169-89(48-68(7)8)128(221)179-97(60-192)133(226)167-83(34-37-102(149)200)122(215)165-85(36-39-109(207)208)123(216)171-88(47-67(5)6)127(220)173-91(51-77-54-156-64-161-77)130(223)164-81(26-19-21-41-147)121(214)170-87(46-66(3)4)126(219)166-84(35-38-103(150)201)125(218)186-113(73(15)196)141(234)177-94(50-76-30-32-78(199)33-31-76)143(236)189-44-24-29-101(189)137(230)168-82(27-22-42-157-145(154)155)124(217)185-112(72(14)195)140(233)176-93(53-105(152)203)132(225)184-111(71(13)194)138(231)160-56-107(205)163-95(58-190)119(212)159-57-108(206)182-115(75(17)198)144(237)188-43-23-28-100(188)116(153)209/h30-33,54,64-75,79-101,110-115,190-199H,18-29,34-53,55-63,146-148H2,1-17H3,(H2,149,200)(H2,150,201)(H2,151,202)(H2,152,203)(H2,153,209)(H,156,161)(H,158,211)(H,159,212)(H,160,231)(H,162,204)(H,163,205)(H,164,223)(H,165,215)(H,166,219)(H,167,226)(H,168,230)(H,169,213)(H,170,214)(H,171,216)(H,172,224)(H,173,220)(H,174,227)(H,175,232)(H,176,233)(H,177,234)(H,178,210)(H,179,221)(H,180,222)(H,181,235)(H,182,206)(H,183,229)(H,184,225)(H,185,217)(H,186,218)(H,187,228)(H,207,208)(H4,154,155,157)/t71-,72-,73-,74-,75-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,110+,111+,112+,113+,114+,115+/m1/s1
InChIKey
BBBFJLBPOGFECG-VJVYQDLKSA-N
CAS Number
CAS 47931-85-1
ChEBI ID
CHEBI:3306
Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally
    α. A List of Drug(s) Whose Efficacy can be Enhanced by This NP
          Prednisolone      Solid tumour/cancer     Click to Show/Hide the Molecular Data of This Drug
                 Achieving Therapeutic Synergy     Click to Show/Hide
                    Representative Experiment Reporting the Effect of This Combination [2]
                    Detail(s)  Combination Info  click to show the detail info of this combination
                    Molecule(s)
                    Regulation		 Down-regulation Expression ODF  Molecule Info 
Pathway MAP
                    In-vitro Model U2OS CVCL_0042 Osteosarcoma Homo sapiens
SaOS-2 CVCL_0548 Osteosarcoma Homo sapiens
T-47D CVCL_0553 Invasive breast carcinoma Homo sapiens
                    In-vivo Model CIA. Female Lewis rats (150 +/- 20 g body weight) were used in this study.
                    Experimental
                    Result(s)		 Calcitonin and Prednisolone display antagonistic actions on bone and have synergistic effects in experimental Arthritis.
References
Reference 1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2012
Reference 2 Calcitonin and prednisolone display antagonistic actions on bone and have synergistic effects in experimental arthritis. Am J Pathol. 2007 Mar;170(3):1018-27.
 Download Picture         KEGG Link