(+)-dalmanol A

Details

• Internal ID: 3d3456dc-a14d-4c81-ba5a-e2278beec8a5
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids
• IUPAC Name: (17S,18R)-3,11,15,18-tetrahydroxy-17-methyl-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20)-octaen-13-one
• InChI: InChI=1S/C20H14O6/c1-7-14-9(22)5-10(23)15-11(24)6-13-17(18(14)15)19(20(7)25)16-8(21)3-2-4-12(16)26-13/h2-7,20-22,24-25H,1H3/t7-,20+/m0/s1
• InChI Key: IVFSUOIKFPXNAJ-SVWIBVJCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₄O₆
• Molecular Weight: 350.30 g/mol
• Exact Mass: 350.07903816 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9848	98.48%
Caco-2	-	0.7189	71.89%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8042	80.42%
OATP2B1 inhibitior	-	0.5585	55.85%
OATP1B1 inhibitior	+	0.9151	91.51%
OATP1B3 inhibitior	+	0.9908	99.08%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6903	69.03%
P-glycoprotein inhibitior	-	0.8016	80.16%
P-glycoprotein substrate	-	0.7066	70.66%
CYP3A4 substrate	+	0.5500	55.00%
CYP2C9 substrate	-	0.5898	58.98%
CYP2D6 substrate	-	0.8348	83.48%
CYP3A4 inhibition	-	0.6566	65.66%
CYP2C9 inhibition	+	0.7613	76.13%
CYP2C19 inhibition	+	0.6442	64.42%
CYP2D6 inhibition	-	0.9092	90.92%
CYP1A2 inhibition	+	0.9824	98.24%
CYP2C8 inhibition	-	0.7927	79.27%
CYP inhibitory promiscuity	+	0.5753	57.53%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.6228	62.28%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.6826	68.26%
Skin irritation	+	0.6169	61.69%
Skin corrosion	-	0.9677	96.77%
Ames mutagenesis	+	0.6946	69.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6501	65.01%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8736	87.36%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.5655	56.55%
Acute Oral Toxicity (c)	III	0.6665	66.65%
Estrogen receptor binding	+	0.7990	79.90%
Androgen receptor binding	+	0.6664	66.64%
Thyroid receptor binding	-	0.5077	50.77%
Glucocorticoid receptor binding	+	0.8765	87.65%
Aromatase binding	+	0.5543	55.43%
PPAR gamma	+	0.9016	90.16%
Honey bee toxicity	-	0.8938	89.38%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9230	92.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.03%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.36%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.06%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.03%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.19%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.82%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.64%	93.65%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.07%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	86.65%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	84.85%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.98%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.04%	93.99%
CHEMBL2535	P11166	Glucose transporter	80.27%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53260054
• LOTUS: LTS0170782
• wikiData: Q77421159