Isoarborinol
PubChem CID: 12305182
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| Compound Synonyms | Isoarborinol, Arborinol B, 5532-41-2, (+)-isoarborinol, 3beta-Arborinol, (3S,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol, Sorghumol, 74JE8XL7LQ, D:C-Friedo-B':A'-neogammacer-9(11)-en-3-ol, (3beta,8beta,13beta,14alpha,17beta,18alpha,21beta)-, CHEBI:80835, DTXSID201170654, AKOS040760803, C16973, Q27149876, (3.BETA.,21.BETA.)-13,17-DIMETHYL-A'-NEO-26,28-DINORGAMMACER-9(11)-EN-3-OL, (8beta,13beta,14alpha,17beta,18alpha,21beta)-D:C-Friedo-B':A'-neogammacer-9(11)-en-3beta-ol, D:C-FRIEDO-B':A'-NEO-8.BETA.,13.BETA.,14.ALPHA.,17.BETA.,18.ALPHA.,21.ALPHA.H-GAMMACER-9(11)-EN-3.BETA.-OL |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Np Classifier Class | Fernane and Arborinane triterpenoids |
| Deep Smiles | CC[C@@H]CC[C@H][C@@]5C)CC[C@@][C@]6C)CC=C[C@H]6CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VWYANPOOORUCFJ-MBVQSDBHSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -6.177 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.428 |
| Synonyms | 3beta-9(11)-fernen-3-ol, arborinol b, isoarborinol |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Isoarborinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -8.0960198 |
| Inchi | InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22+,23-,24-,25-,27+,28-,29-,30+/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C |
| Nring | 5.0 |
| 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 Anthriscus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycosmis Pentaphylla (Plant) Rel Props:Reference:ISBN:9788172360818 - 3. Outgoing r'ship
FOUND_INto/from Hedyotis Acutangula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hybanthus Enneaspermus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788172363178 - 5. Outgoing r'ship
FOUND_INto/from Hydrangea Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Madhuca Longifolia (Plant) Rel Props:Reference:ISBN:9789327275590 - 8. Outgoing r'ship
FOUND_INto/from Orixa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Rubia Oncotricha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Reference:ISBN:9788185042114