Celsiogenin B
PubChem CID: 21633168
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| Compound Synonyms | 13720-19-9, Celsiogenin B, (3S,4R,4aR,6aR,6bS,8aS,14aR,14bS)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-ol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@]CCCCC6=C[C@]CC%10))C)[C@]C)CC[C@@H][C@][C@H]6C=C%10)))C)CC[C@@H][C@@]6C)CO)))O)))))))))))))C)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 887.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,4R,4aR,6aR,6bS,8aS,14aR,14bS)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O3 |
| Scaffold Graph Node Bond Level | C1=CC2C3CCCCC3CCC2C2CCC3CCCCC3=C12 |
| Inchi Key | WUQZOBFEESMPQH-PNKPOSSXSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | celsiogenin b, olean-11,13(18)-dien-3β,23, 28-triol (celsiogenin b) |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=C(C)C=CC, CO |
| Compound Name | Celsiogenin B |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H48O3/c1-25(2)13-15-30(19-32)16-14-28(5)20(21(30)17-25)7-8-23-26(3)11-10-24(33)27(4,18-31)22(26)9-12-29(23,28)6/h7-8,22-24,31-33H,9-19H2,1-6H3/t22-,23-,24+,26+,27+,28-,29-,30-/m1/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5(CC[C@]43C)CO)(C)C)C)(C)CO)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Verbascum Chinense (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042084