18I+/--Olean-12-en-29-oic acid, 3I(2),18,21I+/--trihydroxy-11-oxo-, I(3)-lactone, (-)-
PubChem CID: 101280184
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| Compound Synonyms | DTXSID101146137, 18184-25-3, 18I+/--Olean-12-en-29-oic acid, 3I(2),18,21I+/--trihydroxy-11-oxo-, I(3)-lactone, (-)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC23CC1CCC2CCC1C2CCC4CCCCC4C2C(C)CC13 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O=CC=C[C@@][C@][C@H]6[C@@]C)CC[C@@H]C[C@@H]6CC%10)))C)C))O))))))C))C)CC[C@@][C@@]6OC=O)[C@]C5)C)[C@@H]C7)O))))))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(CCC3CCC4CC32OC4O)C2CCC3CCCCC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,5R,6S,9S,11R,14R,15S,18S,20R,21S)-9,20-dihydroxy-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-ene-4,22-dione |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H44O5 |
| Scaffold Graph Node Bond Level | O=C1OC23CC1CCC2CCC1C3=CC(=O)C2C3CCCCC3CCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PTBIPWZVPOYGSK-NHSQHBDKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.888 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.557 |
| Synonyms | 21alpha-hydroxy isoglabrolide, 21α-hydroxyisoglabrolide |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=CC(C)=O, CO |
| Compound Name | 18I+/--Olean-12-en-29-oic acid, 3I(2),18,21I+/--trihydroxy-11-oxo-, I(3)-lactone, (-)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 484.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.856397400000002 |
| Inchi | InChI=1S/C30H44O5/c1-24(2)18-8-11-29(7)22(26(18,4)10-9-20(24)32)17(31)14-19-28(29,6)13-12-25(3)15-21(33)27(5)16-30(19,25)35-23(27)34/h14,18,20-22,32-33H,8-13,15-16H2,1-7H3/t18-,20-,21+,22+,25-,26-,27-,28+,29+,30-/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@]16C[C@@]([C@@H](C2)O)(C(=O)O6)C)C |
| Nring | 6.0 |
| 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 Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients