6beta,7beta-Dihydroxykaurenoic acid

Details

• Internal ID: 699337b5-cbe4-490e-aec7-4c3ce8d43a26
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1R,2R,3S,4S,5R,9S,10S,13R)-2,3-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• SMILES (Canonical): CC12CCCC(C1C(C(C34C2CCC(C3)C(=C)C4)O)O)(C)C(=O)O
• SMILES (Isomeric): C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)O)O)(C)C(=O)O
• InChI: InChI=1S/C20H30O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(21)16(20)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18+,19-,20+/m1/s1
• InChI Key: MXCZWKLLVGCJTB-MFOCMZDKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 2.90

Synonyms

• 26109-32-0
• (1R,2R,3S,4S,5R,9S,10S,13R)-2,3-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• C11876
• ent-6alpha,7alpha-Dihydroxykaur-16-en-19-oic acid
• CHEBI:29502
• DTXSID80332098
• Q27110102

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.08%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.63%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.67%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.21%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.74%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	88.48%	90.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.07%	96.77%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.09%	93.00%
CHEMBL2581	P07339	Cathepsin D	81.50%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.20%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.11%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.11%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.73%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	80.06%	92.50%

Plants that contains it

• Cucurbita maxima

Cross-Links

• PubChem: 443468
• LOTUS: LTS0269797
• wikiData: Q27110102