(1R,2R,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
PubChem CID: 5471228
Connections displayed (default: 10).
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| Compound Synonyms | Labd-13-ene-8,15-diol, 10267-31-9, (E)-Labd-13-ene-8,15-diol, (1R,2R,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol, Labd-13(E)-ene-8, A,15-diol, labd-13(e)-ene-8alpha,15-diol, NSC709593, SCHEMBL3970172, CHEMBL1644112, 8Alpha,15-Dihydroxy-13Elabdene, Labd-13(E)-ene-8,15-diol, CHEBI:192824, HY-N3411, KAA26731, Labd-13-ene-8, (8R)-trans-, (13E)-13-Labdene-8,15-diol, AKOS022184828, NSC-709593, FS-10083, CS-0024159, 13E-Labdene-8,15-diol, Copal-8,15-diol, F92760, 2-Naphthalenol,5,5,8a-tetramethyl-, (1R,2R,4aS,8aS)-, 2-Naphthalenol,5,5,8a-tetreamethyl-, [1R-[1.alpha.(E),2.beta.,4a.beta.,8a.alpha.]]-, [1R-[1alpha(E),2beta,4abeta,8aalpha]]-Decahydro-1-(5-hydroxy-3-methyl-3-pentenyl)-2,5,5,8a-tetramethyl-2-naphthalenol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | O42275 |
| Iupac Name | (1R,2R,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C20H36O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LEOHDQKUMQKLMP-NUKBDRAPSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.825 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.056 |
| Compound Name | (1R,2R,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 308.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.701737199999999 |
| Inchi | InChI=1S/C20H36O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16-,17+,19-,20+/m0/s1 |
| Smiles | C/C(=C\CO)/CC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
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FOUND_INto/from Annona Rensoniana (Plant) Rel Props:Reference: - 17. Outgoing r'ship
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FOUND_INto/from Annona Stenophylla (Plant) Rel Props:Reference: - 21. Outgoing r'ship
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FOUND_INto/from Arenaria Kansuensis (Plant) Rel Props:Reference: - 24. Outgoing r'ship
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FOUND_INto/from Asimina Triloba (Plant) Rel Props:Reference: - 28. Outgoing r'ship
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FOUND_INto/from Carpesium Faberi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
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FOUND_INto/from Cassia Glauca (Plant) Rel Props:Reference: - 35. Outgoing r'ship
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FOUND_INto/from Erythrina Glauca (Plant) Rel Props:Reference: - 42. Outgoing r'ship
FOUND_INto/from Erythrina Senegalensis (Plant) Rel Props:Reference: - 43. Outgoing r'ship
FOUND_INto/from Eupatorium Adenophorum (Plant) Rel Props:Reference: - 44. Outgoing r'ship
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FOUND_INto/from Eupatorium Birmanicum (Plant) Rel Props:Reference: - 50. Outgoing r'ship
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FOUND_INto/from Francoeuria Undulata (Plant) Rel Props:Reference: - 82. Outgoing r'ship
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FOUND_INto/from Guatteria Amplifolia (Plant) Rel Props:Reference: - 87. Outgoing r'ship
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FOUND_INto/from Gymnosporia Senegalensis (Plant) Rel Props:Reference: - 92. Outgoing r'ship
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FOUND_INto/from Hypericum Faberi (Plant) Rel Props:Reference: - 94. Outgoing r'ship
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FOUND_INto/from Justicia Glauca (Plant) Rel Props:Reference: - 97. Outgoing r'ship
FOUND_INto/from Khaya Senegalensis (Plant) Rel Props:Reference: - 98. Outgoing r'ship
FOUND_INto/from Lagotis Glauca (Plant) Rel Props:Reference: - 99. Outgoing r'ship
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FOUND_INto/from Veronica Macrostemon (Plant) Rel Props:Reference: - 163. Outgoing r'ship
FOUND_INto/from Veronica Pectinata (Plant) Rel Props:Reference: - 164. Outgoing r'ship
FOUND_INto/from Veronica Peregrina (Plant) Rel Props:Reference: - 165. Outgoing r'ship
FOUND_INto/from Veronica Persica (Plant) Rel Props:Reference: - 166. Outgoing r'ship
FOUND_INto/from Veronica Polita (Plant) Rel Props:Reference: - 167. Outgoing r'ship
FOUND_INto/from Veronica Serpyllifolia (Plant) Rel Props:Reference: - 168. Outgoing r'ship
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FOUND_INto/from Veronica Thymoides (Plant) Rel Props:Reference: - 171. Outgoing r'ship
FOUND_INto/from Virola Elongata (Plant) Rel Props:Reference: - 172. Outgoing r'ship
FOUND_INto/from Virola Multinervia (Plant) Rel Props:Reference: - 173. Outgoing r'ship
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FOUND_INto/from Virola Surinamensis (Plant) Rel Props:Source_db:npass_chem_all - 176. Outgoing r'ship
FOUND_INto/from Youngia Glauca (Plant) Rel Props:Reference: - 177. Outgoing r'ship
FOUND_INto/from Zaluzania Grayana (Plant) Rel Props:Reference: