Cyclopamine
PubChem CID: 442972
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CYCLOPAMINE, 4449-51-8, 11-Deoxojervine, 11-Deoxyjervine, Jervine, 11-deoxo-, [3H]-Cyclopamine, UNII-ZH658AJ192, DTXSID6043709, HSDB 3505, ZH658AJ192, CYCLOPAMINE [MI], CYCLOPAMINE [HSDB], NSC-734950, CHEBI:4021, CHEMBL254129, DTXCID4023709, (3H)-Cyclopamine, Veratraman-3-ol, 17,23-epoxy-, (3beta,23beta)-, NSC 734950, (3beta23R)-17,23-Epoxyveratraman-3-ol, Cyclopamine Tartrate, (2'R,3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11,11a,11b-Octadecahydro-3',6',10,11b-tetramethylspiro[9H-benzo[a]fluorene-9,2'(3'H)-furo[3,2-b]pyridin]-3-ol, (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol, Veratraman-3-ol, 17,23-epoxy-, (3-beta,23-beta)-, (3H)-Cyclopamine.11-Deoxojervine, [3H]-Cyclopamine.11-Deoxojervine, (2'R,3S,3'R,3a'S,6aS,6bS,6'S,7a'R,11aS,11bR)-3',6',10,11b-tetramethyl-1,2,3,3a',4,4',5',6,6a,6b,6',7,7',7a',8,11,11a,11b-octadecahydro-3'H-spiro[benzo[a]fluorene-9,2'-furo[3,2-b]pyridin]-3-ol, Spiro[9H-benzo[a]fluorene-9,2'(3'H)-furo[3,2-b]pyridin]-3-ol, 1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11,11a,11b-octadecahydro-3',6',10,11b-tetramethyl-, (2'R,3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)- (9CI), (3beta,22S,23R)-17,23-epoxyveratraman-3-ol, MFCD09878269, (1'S,2R,2'R,3R,3aS,5'S,6S,7aR,10'S,11'S)-2',3,6,15'-tetramethyl-3a,4,5,6,7,7a-hexahydro-3H-spiro(furo(3,2-b)pyridine-2,14'-tetracyclo(8.7.0.02,7.011,16)heptadecane)-7',15'-dien-5'-ol, (1'S,2R,2'R,3R,3aS,5'S,6S,7aR,10'S,11'S)-2',3,6,15'-tetramethyl-3a,4,5,6,7,7a-hexahydro-3H-spiro[furo[3,2-b]pyridine-2,14'-tetracyclo[8.7.0.02,7.011,16]heptadecane]-7',15'-dien-5'-ol, (2'R,3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11,11a,11b-Octadecahydro-3',6',10,11b-tetramethylspiro(9H-benzo(a)fluorene-9,2'(3'H)-furo(3,2-b)pyridin)-3-ol, (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro(2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo(a)fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo(3,2-b)pyridine)-3-ol, CY8, Spiro(9H-benzo(a)fluorene-9,2'(3'H)-furo(3,2-b)pyridin)-3-ol, 1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11,11a,11b-octadecahydro-3',6',10,11b-tetramethyl-, (2'R,3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-, 3,4'-Dinitroflavone, CYCLOPAMINE?, Cyclopamine (Standard), SCHEMBL29153, BSPBio_001032, MLS006010945, Jervine, 11-deoxo-(7CI), C27H41NO2, GTPL10328, EX-A952, BCPP000271, GLXC-02575, HMS1792D13, HMS1990D13, HMS3403D13, Tox21_300632, BDBM50232973, HB2965, HY-17024R, MSK001551, NSC734950, s1146, AKOS024456709, BCP9000568, CCG-208181, CS-0633, FC20718, NCGC00163474-03, NCGC00163474-04, NCGC00163474-07, NCGC00254431-01, AC-34305, HY-17024, SMR001822854, CAS-4449-51-8, F16272, Cyclopamine11-Deoxyjervine, Jervine, 11-deoxo-, SR-05000002357, Veratraman-3-ol,23-epoxy-, (3-beta,23-beta)-, Q3271319, SR-05000002357-2, BRD-K58938839-001-03-8, Z3243808232, (3alpha,8alpha,14beta,22S,23R)-17,23-epoxyveratraman-3-ol, Veratraman-3-ol, 17,23-epoxy-, (3-beta,23-beta)-(9CI), (2'R,3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11,11a,11b-Octadecahydro-3',6',10,11b-tetrameth ylspiro[9H-benzo[a]fluorene-9,2'(3'H)-furo[3,2-b]pyridin]-3-ol, 11051-96-0, 628-058-8, Spiro(9H-benzo(a)fluorene-9,2-b)pyridin)-3-o l, 1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11,11a,11b-octa deca hydro-3',6',10,11b-tetramethyl-, (2'R,3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-, Spiro[9H-benzo[a]fluorene-9,2'(3'H)-furo[3,2-b]pyridin]-3-ol, 1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11,11a,11b-octadecahydro-3',6',10,11b-tetramethyl-, (3S,3'R,3a'S,6'S,6aS,6bS,7a'R,9R,11aS,11bR)- |
|---|---|
| Topological Polar Surface Area | 41.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a., Q62226, P56726, Q99835, Q13951, P11473, P48281, Q15465, O42275, P81908, P27695, P08151, Q16236 |
| Iupac Name | (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol |
| Prediction Hob | 1.0 |
| Target Id | NPT1099, NPT1898, NPT1896 |
| Xlogp | 3.5 |
| Molecular Formula | C27H41NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QASFUMOKHFSJGL-LAFRSMQTSA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -5.053 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.426 |
| Compound Name | Cyclopamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 411.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 411.314 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 411.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.615955600000001 |
| Inchi | InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Garcinia Quaesita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gloriosa Superba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Leptactina Senegambica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Veratrum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all