5-[(1S,2R,4aR,6R,8aR)-6-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylidene-4-oxopentanoic acid

Details

• Internal ID: d2eac300-23b9-4446-a506-f0a34c2fcdb1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: 5-[(1S,2R,4aR,6R,8aR)-6-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylidene-4-oxopentanoic acid
• SMILES (Canonical): CC1CCC2(C(C1(C)CC(=O)C(=C)CC(=O)O)CCC(C2=C)O)C
• SMILES (Isomeric): C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC(=O)C(=C)CC(=O)O)CC[C@H](C2=C)O)C
• InChI: InChI=1S/C20H30O4/c1-12(10-18(23)24)16(22)11-20(5)13(2)8-9-19(4)14(3)15(21)6-7-17(19)20/h13,15,17,21H,1,3,6-11H2,2,4-5H3,(H,23,24)/t13-,15-,17+,19+,20+/m1/s1
• InChI Key: AXFOKPPCLGXPNK-UJSLSXSBSA-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): 74.60 Ų
• XlogP: 3.20

Synonyms

There are no found synonyms.

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
CHEMBL221	P23219	Cyclooxygenase-1	94.34%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.04%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.38%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	91.07%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.63%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	85.75%	83.82%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.05%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.86%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.61%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.00%	97.25%
CHEMBL5028	O14672	ADAM10	81.26%	97.50%

Plants that contains it

• Callicarpa pentandra

Cross-Links

• PubChem: 10806656
• LOTUS: LTS0223024
• wikiData: Q104920510