Sclareol
PubChem CID: 163263
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| Compound Synonyms | Sclareol, 515-03-7, labd-14-ene-8,13-diol, (13R)-Labd-14-ene-8,13-diol, Sclareol (natural), SCAREOL, (1R,2R,4aS,8aS)-1-((R)-3-hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol, UNII-B607NP0Q8Y, B607NP0Q8Y, CHEBI:9053, DTXSID0047111, EINECS 208-194-0, (-)-SCLAREOL, BRN 2054148, Labd-14-ene-8,13-diol, (13R)-, DTXCID8027111, FEMA NO. 4502, 4-06-00-05554 (Beilstein Handbook Reference), (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol, (13R)-Labd-14-ene-8alpha,13-diol, Sclareol (~90%), (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol, labd-14-ene-8alpha, 13beta-diol, (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol, (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol labd-14-ene-8,13-diol, 1-Naphthalenepropanol, alpha-ethenyldecahydro-2-hydroxy-alpha,2,5,5,8a-pentamethyl-, (1theta-(1alpha(theta),2beta,4abeta,8aalpha))-, 1-Naphthalenepropanol, decahydro-alpha-ethenyl-2-hydroxy-alpha,2,5,5,8a-pentamethyl-, (1R-(1-alpha(R*),2-beta,4a-beta,8a-alpha))-, (1R,2R,4aS,8aS)-1-((3R)-3-hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol, (1R-(1a(R*),2ss,4ass,8aa))-a-Ethylenedecahydro-2-hydroxy-a,2,5,5,8a-pentamethyl-1-naphthalenepropanol, (-)-Sclareol, MFCD00869558, Sclareol (Standard), Sclareol, 98%, Sclareol, analytical standard, SCHEMBL873931, CHEMBL294740, GTPL13431, HY-N0128R, 1-NAPHTHALENEPROPANOL, .ALPHA.-ETHENYLDECAHYDRO-2-HYDROXY-.ALPHA.,2,5,5,8A-PENTAMETHYL-, (1R-(1.ALPHA.(R*),2.BETA.,4A.BETA.,8A.ALPHA.))-, HY-N0128, Tox21_302727, Sclareol 1000 microg/mL in Acetone, AKOS025310185, FS74088, LMPR0104030010, (1R,2R,8aS)-Decahydro-1-(3-hydroxy-3-methyl-4-pentenyl)-2,5,5,8a-tetramethyl-2-naphthol, NCGC00256908-01, 1-Naphthalenepropanol, .alpha.-ethenyldecahydro-2-hydroxy-.alpha.,2,5,5,8a-pentamethyl-, (.alpha.R,1R,2R,4aS,8aS)-, AC-34890, AS-14857, CAS-515-03-7, CS-0007834, S0916, C09183, Q63396017, (1R,2R,4As,8aR)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol, (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methyl-pent-4-enyl]-2,5,5,8a-tetramethyl-decalin-2-ol, (1R,2R,8aS)-1-((R)-3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol, (1R-(1?(R*),2?,4a?,8a?))-?-Ethylenedecahydro-2-hydroxy-?,2,5,5,8a-pentamethyl-1-naphthalenepropanol, (-)-Sclareol, (1R-(1alpha(R*),2beta,4Abeta,8aalpha))-2-hydroxy-alpha,2,5,5,8a-pentamethyl-alpha-vinyldecahydronaphthalene-1-propan-1-ol, 1-NAPHTHALENEPROPANOL, alpha-ETHENYLDECAHYDRO-2-HYDROXY-alpha,2,5,5,8A-PENTAMETHYL-, (1R-(1alpha(R*),2beta,4Abeta,8Aalpha))-, 1-Naphthalenepropanol, alpha-ethenyldecahydro-2-hydroxy-alpha,2,5,5,8a-pentamethyl-, (alphaR,1R,2R,4aS,8aS)-, 1-Naphthalenepropanol, alpha-ethenyldecahydro-2-hydroxy-alpha,2,5,5,8a-pentamethyl-, (alphaR,1R,2R,4aS,8aS)-: (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol, 208-194-0, UK6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | C=C[C@@]CC[C@H][C@]C)O)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))O)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 429.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a., O42275, P81908, P10275, Q16236, P04792, P19838, P05412 |
| Iupac Name | (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H36O2 |
| Scaffold Graph Node Bond Level | C1CCC2CCCCC2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XVULBTBTFGYVRC-HHUCQEJWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9 |
| Logs | -5.139 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.026 |
| Synonyms | labd-14-ene-8,13-diol, sclareol |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CO |
| Compound Name | Sclareol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 308.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 308.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.594637199999999 |
| Inchi | InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
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