Odoricarpan

Details

• Internal ID: 4e56e904-a1c0-42b2-99e3-499e970f8c9d
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: 3,4,9-trimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-10-ol
• SMILES (Canonical): COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4OC)OC)O
• SMILES (Isomeric): COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4OC)OC)O
• InChI: InChI=1S/C18H18O6/c1-20-12-6-4-9-11-8-23-17-10(15(11)24-16(9)14(12)19)5-7-13(21-2)18(17)22-3/h4-7,11,15,19H,8H2,1-3H3
• InChI Key: YVRAOSSDJCUVDM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₆
• Molecular Weight: 330.30 g/mol
• Exact Mass: 330.11033829 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.03
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 10-Hydroxy-3,4,9-trimethoxypterocarpan
• LMPK12070087

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9751	97.51%
Caco-2	+	0.8223	82.23%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7400	74.00%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9319	93.19%
OATP1B3 inhibitior	+	0.9645	96.45%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5097	50.97%
P-glycoprotein inhibitior	-	0.5964	59.64%
P-glycoprotein substrate	-	0.7647	76.47%
CYP3A4 substrate	+	0.5394	53.94%
CYP2C9 substrate	-	0.7778	77.78%
CYP2D6 substrate	+	0.4927	49.27%
CYP3A4 inhibition	+	0.5059	50.59%
CYP2C9 inhibition	-	0.5764	57.64%
CYP2C19 inhibition	+	0.8118	81.18%
CYP2D6 inhibition	+	0.5073	50.73%
CYP1A2 inhibition	+	0.8819	88.19%
CYP2C8 inhibition	+	0.6150	61.50%
CYP inhibitory promiscuity	+	0.7209	72.09%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4737	47.37%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.6324	63.24%
Skin irritation	-	0.7853	78.53%
Skin corrosion	-	0.9772	97.72%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5336	53.36%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.7751	77.51%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.7496	74.96%
Acute Oral Toxicity (c)	III	0.4787	47.87%
Estrogen receptor binding	+	0.7713	77.13%
Androgen receptor binding	+	0.5995	59.95%
Thyroid receptor binding	+	0.8062	80.62%
Glucocorticoid receptor binding	+	0.6133	61.33%
Aromatase binding	-	0.7149	71.49%
PPAR gamma	+	0.5512	55.12%
Honey bee toxicity	-	0.9090	90.90%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5851	58.51%
Fish aquatic toxicity	+	0.7937	79.37%

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	94.46%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.73%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.77%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.47%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.83%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.73%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.53%	89.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.72%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.53%	94.45%
CHEMBL2535	P11166	Glucose transporter	82.08%	98.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.75%	93.56%

Plants that contains it

• Dalbergia odorifera

Cross-Links

• PubChem: 10314548
• NPASS: NPC301006
• LOTUS: LTS0255658
• wikiData: Q105365869