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
PubChem CID: 4113848
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| Compound Synonyms | 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, 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, 17,23-Epoxyveratraman-3-ol, Cyclopamine (11-Deoxyjervine), CHEMBL2132004, SCHEMBL10330892, DTXSID80859871, AKOS015842657, LS-15207, NS00076917 |
|---|---|
| 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;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 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 |
| Class | Steroids and steroid derivatives |
| Xlogp | 3.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroidal alkaloids |
| Molecular Formula | C27H41NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QASFUMOKHFSJGL-UHFFFAOYSA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -5.169 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.377 |
| Compound Name | 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 |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -4.609706000000001 |
| 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 |
| Smiles | CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Jerveratrum-type alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Veratrum Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Veratrum Californicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all