Dolichin B

Details

• Internal ID: 7954ebfc-a80d-419c-859d-15b1337890fe
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: 10-[(2S)-2-hydroxy-3-methylbut-3-enyl]-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
• SMILES (Canonical): CC(=C)C(CC1=C(C=CC2=C1OC3C2COC4=C3C=CC(=C4)O)O)O
• SMILES (Isomeric): CC(=C)[C@H](CC1=C(C=CC2=C1OC3C2COC4=C3C=CC(=C4)O)O)O
• InChI: InChI=1S/C20H20O5/c1-10(2)17(23)8-14-16(22)6-5-12-15-9-24-18-7-11(21)3-4-13(18)20(15)25-19(12)14/h3-7,15,17,20-23H,1,8-9H2,2H3/t15?,17-,20?/m0/s1
• InChI Key: LRCYZCCKRIVTHN-CMVHYPBASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₅
• Molecular Weight: 340.40 g/mol
• Exact Mass: 340.13107373 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: 3.20

Synonyms

• CHEBI:174567
• LMPK12070015
• 10-[(2S)-2-hydroxy-3-methylbut-3-enyl]-6a,11a-dihydro-6H-[1]benzouro[3,2-c]chromene-3,9-diol

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
CHEMBL4040	P28482	MAP kinase ERK2	99.71%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.82%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.27%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.10%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.32%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.25%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	88.48%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.32%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.70%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.13%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.57%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.39%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.71%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.43%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.41%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.87%	99.17%

Plants that contains it

• Erythrina fusca

Cross-Links

• PubChem: 44257433
• LOTUS: LTS0207426
• wikiData: Q104400598