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(2S)-2-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid

PubChem CID: 158143

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Compound Synonyms 82509-40-8, Lanosta-7,24-dien-21-oic acid, 3-hydroxy-, (3alpha,13alpha,14beta,17alpha,20S)-, (2S)-2-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid, CHEMBL3289099, 3alpha-Hydroxytirucalla-7,24-dien-21-oic acid, DTXSID701002747, HY-N8800, BDBM50019159, AKOS040760836, DA-69062, 3-Hydroxylanosta-7,24-dien-21-oic acid, CS-0149097, 3, A-Hydroxytirucalla-7,24-dien-21-oic acid, 3??-Hydroxy tirucall-7,24-dien-21-oic acid, 3alpha-hydroxytirucalla-7,24-diene-21-oic acid
Topological Polar Surface Area 57.5
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 849.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Uniprot Id O14684, P05979, P35354
Iupac Name (2S)-2-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
Prediction Hob 0.0
Target Id NPT956
Xlogp 7.8
Molecular Formula C30H48O3
Prediction Swissadme 0.0
Inchi Key CGPBVNAIDFBRJG-HVGLGGOPSA-N
Fcsp3 0.8333333333333334
Logs -4.863
Rotatable Bond Count 5.0
Logd 5.064
Compound Name (2S)-2-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic 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
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -7.230408200000001
Inchi InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,20-22,24-25,31H,8,10,12-18H2,1-7H3,(H,32,33)/t20-,21-,22-,24-,25+,28+,29-,30+/m0/s1
Smiles CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)C(=O)O)C
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Boswellia Carterii (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Boswellia Frereana (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Boswellia Glabra (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Boswellia Ovalifoliolata (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Boswellia Papyrifera (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Boswellia Sacra (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Boswellia Serrata (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Boswellia Spp (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Boswellia Thurifera (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Chlorophytum Spp (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Mussanda Spp (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Piper Spp (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Salvia Spp (Plant) Rel Props:Reference:
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