CID 101306849

Details

• Internal ID: ddb3b5bc-4534-4356-ac29-f3c6e44ad57f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1S,2S,3S,5S,8S,9S,10S,11R,15S)-3,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
• SMILES (Canonical): CC1(CCC(C23C1C(C(C45C2C(CC(C4)C(=C)C5=O)O)(OC3)O)O)O)C
• SMILES (Isomeric): CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@H](C[C@H](C4)C(=C)C5=O)O)(OC3)O)O)O)C
• InChI: InChI=1S/C20H28O6/c1-9-10-6-11(21)13-18-8-26-20(25,19(13,7-10)15(9)23)16(24)14(18)17(2,3)5-4-12(18)22/h10-14,16,21-22,24-25H,1,4-8H2,2-3H3/t10-,11+,12+,13+,14-,16+,18+,19+,20-/m1/s1
• InChI Key: HLVWYILWVYNUAJ-AGVOTIIXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₆
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.18858861 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: -0.10

Synonyms

• 38602-52-7
• (1S,2S,3S,5S,8S,9S,10S,11R,15S)-3,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
• HY-N3400
• AKOS032962699
• CS-0024133

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.64%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	93.41%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.76%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.72%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.23%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.02%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	87.61%	95.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.70%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.76%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.79%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.29%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.02%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.07%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.10%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.61%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.05%	90.08%

Plants that contains it

• Isodon excisoides
• Isodon lihsienensis
• Isodon oresbius
• Isodon parvifolius
• Isodon rubescens
• Isodon serra

Cross-Links

• PubChem: 101306849
• LOTUS: LTS0023376
• wikiData: Q105030340