Alisol B
PubChem CID: 15558620
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| Compound Synonyms | Alisol B, 18649-93-9, CHEBI:81104, Dammar-13(17)-en-3-one, 24,25-epoxy-11,23-dihydroxy-,(8a,9b,11b,14b,23S,24R)-, AlisolB, Alisol-B, MFCD24369682, Alisol B (Standard), HY-N0805AR, CHEMBL2059712, HY-N0805A, (5R,8S,9S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one, BDBM50097556, MSK157105, s9276, AKOS016012095, CCG-269471, CS-3648, FA44561, AS-78340, DA-50326, C17460, Q27155060, Alisol BDammar-13(17)-en-3-one, 24,25-epoxy-11,23-dihydroxy-,(8a,9b,11b,14b,23S,24R)-, AlisolB, Alisol-B |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 70.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCC(CCCC5CC5)C4CCC23)C1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids, Fusidane triterpenoids |
| Deep Smiles | O[C@H]CC=CCC[C@@]5[C@@][C@@H]9[C@@]C)CCC=O)C[C@@H]6CC%10)))C)C)))))))C))C))))[C@@H]C[C@@H][C@H]OC3C)C))))O)))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCC(CCCC5CO5)C4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 917.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P04191, Q96RI1 |
| Iupac Name | (5R,8S,9S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT540 |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O4 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C4CCC(CCCC5CO5)=C4CCC23)C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GBJKHDVRXAVITG-UNPOXIGHSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9 |
| Logs | -5.154 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.235 |
| Synonyms | alisol b |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=C(C)C, CC(C)=O, CC1(C)O[C@@H]1C, CO |
| Compound Name | Alisol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.549702000000001 |
| Inchi | InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1 |
| Smiles | C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)O)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alisma Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alisma Plantago (Plant) Rel Props:Reference:ISBN:9788172362140 - 3. Outgoing r'ship
FOUND_INto/from Alisma Plantago-Aquatica (Plant) Rel Props:Source_db:npass_chem_all