CID 369901

Details

• Internal ID: 92f770b2-d581-4c80-9140-c162c1469f70
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (2S,9R,10S,11R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
• SMILES (Canonical): CC1(CCCC23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)C
• SMILES (Isomeric): CC1(CCCC23[C@@H]1[C@@H]([C@@](C45[C@H]2CCC(C4O)C(=C)C5=O)(OC3)O)O)C
• InChI: InChI=1S/C20H28O5/c1-10-11-5-6-12-18-8-4-7-17(2,3)13(18)16(23)20(24,25-9-18)19(12,14(10)21)15(11)22/h11-13,15-16,22-24H,1,4-9H2,2-3H3/t11?,12-,13+,15?,16-,18?,19?,20-/m0/s1
• InChI Key: PSVHVXLCVSKJGM-RXWNHETCSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₅
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.19367399 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 1.40

Synonyms

• NSC642098
• NSC-642098
• (2S,9R,10S,11R)-9,10,18-Trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.64%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.98%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.72%	96.77%
CHEMBL2581	P07339	Cathepsin D	91.53%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.19%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.06%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.17%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.10%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.82%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.10%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	83.47%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.00%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.34%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.31%	92.94%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.72%	96.38%
CHEMBL3012	Q13946	Phosphodiesterase 7A	80.64%	99.29%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.62%	89.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.32%	98.46%

Plants that contains it

• Isodon longitubus
• Isodon trichocarpus

Cross-Links

• PubChem: 369901
• LOTUS: LTS0128830
• wikiData: Q105214413