(1R,2R,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

Details

• Internal ID: 4fe07919-7a56-49c3-b77a-ac0f06ea5f5a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1R,2R,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
• SMILES (Canonical): CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C
• SMILES (Isomeric): C[C@]12CCCC(C1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C
• 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-/m1/s1
• InChI Key: XVULBTBTFGYVRC-FFADBYAMSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₆O₂
• Molecular Weight: 308.50 g/mol
• Exact Mass: 308.271530387 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.90

Synonyms

• SCHEMBL1245831
• NP164
• AKOS001581351
• AKOS021610537
• CCG-202807

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293224	P10636	Microtubule-associated protein tau	158.5 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.46%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.85%	91.11%
CHEMBL325	Q13547	Histone deacetylase 1	93.19%	95.92%
CHEMBL1937	Q92769	Histone deacetylase 2	91.04%	94.75%
CHEMBL206	P03372	Estrogen receptor alpha	91.00%	97.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.77%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.20%	96.09%
CHEMBL233	P35372	Mu opioid receptor	87.74%	97.93%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	87.27%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.24%	100.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.04%	90.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.72%	95.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.68%	95.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.61%	92.94%
CHEMBL4302	P08183	P-glycoprotein 1	85.45%	92.98%
CHEMBL1902	P62942	FK506-binding protein 1A	84.93%	97.05%
CHEMBL3524	P56524	Histone deacetylase 4	84.17%	92.97%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.97%	99.18%
CHEMBL2581	P07339	Cathepsin D	83.26%	98.95%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	83.18%	94.01%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.05%	95.50%
CHEMBL1871	P10275	Androgen Receptor	83.03%	96.43%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.17%	91.03%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.84%	91.07%
CHEMBL1977	P11473	Vitamin D receptor	81.51%	99.43%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.52%	100.00%

Plants that contains it

• Astragalus brachystachys
• Cistus creticus
• Curcuma aromatica
• Juniperus excelsa
• Nicotiana tabacum
• Salvia atropatana
• Salvia palaestina
• Salvia sahendica
• Salvia sclarea
• Vitex agnus-castus

Cross-Links

• PubChem: 73114
• LOTUS: LTS0169228
• wikiData: Q105343171