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(1S,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid

PubChem CID: 12016585

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Compound Synonyms CHEMBL509107
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 57.5
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Np Classifier Class Ursane and Taraxastane triterpenoids
Deep Smiles C[C@@H]CC[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C=O)O)))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))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 874.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (1S,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 7.5
Gsk 4 400 Rule False
Molecular Formula C30H48O3
Scaffold Graph Node Bond Level C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1
Prediction Swissadme 0.0
Inchi Key RXVRYAUOTRSYDU-XGZOTURZSA-N
Silicos It Class Moderately soluble
Fcsp3 0.9
Logs -4.596
Rotatable Bond Count 1.0
Logd 5.511
Synonyms alpha-peltoboykinolic acid
Esol Class Poorly soluble
Functional Groups CC(=O)O, CC=C(C)C, CO
Compound Name (1S,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 456.36
Formal Charge 0.0
Monoisotopic Mass 456.36
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 456.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -7.3621082000000015
Inchi InChI=1S/C30H48O3/c1-18-10-13-27(5)16-17-30(25(32)33)20(24(27)19(18)2)8-9-22-28(6)14-12-23(31)26(3,4)21(28)11-15-29(22,30)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27-,28+,29-,30-/m1/s1
Smiles C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C(=O)O)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_IN to/from Astilbe Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Hibiscus Furcatus (Plant) Rel Props:Source_db:npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Hyptis Suaveolens (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172360481
  • 4. Outgoing r'ship FOUND_IN to/from Illicium Anisatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Xylia Dolabriformis (Plant) Rel Props:Source_db:npass_chem_all
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