Oblongifoliagarcinine D

Details

• Internal ID: f4b35781-bae3-4170-ae8d-b56925f01989
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 6-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2,2-dimethylchromen-8-ol
• SMILES (Canonical): CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)C3=CC4=C(C(=C3)O)OC(C=C4)(C)C)C
• SMILES (Isomeric): CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)C3=CC4=C(C(=C3)O)OC(C=C4)(C)C)C
• InChI: InChI=1S/C27H30O3/c1-17(2)7-8-18-13-21(14-19-9-11-26(3,4)29-24(18)19)22-15-20-10-12-27(5,6)30-25(20)23(28)16-22/h7,9-16,28H,8H2,1-6H3
• InChI Key: ALXVGKQZPCQVFB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₃
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.21949481 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 7.00
• Atomic LogP (AlogP): 6.94
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.6290	62.90%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7595	75.95%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.8799	87.99%
OATP1B3 inhibitior	+	0.9581	95.81%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9425	94.25%
P-glycoprotein inhibitior	+	0.7756	77.56%
P-glycoprotein substrate	-	0.7561	75.61%
CYP3A4 substrate	+	0.5297	52.97%
CYP2C9 substrate	+	0.5981	59.81%
CYP2D6 substrate	+	0.4032	40.32%
CYP3A4 inhibition	-	0.6354	63.54%
CYP2C9 inhibition	+	0.7757	77.57%
CYP2C19 inhibition	+	0.8152	81.52%
CYP2D6 inhibition	-	0.7842	78.42%
CYP1A2 inhibition	-	0.7026	70.26%
CYP2C8 inhibition	+	0.4595	45.95%
CYP inhibitory promiscuity	+	0.8545	85.45%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6566	65.66%
Eye corrosion	-	0.9902	99.02%
Eye irritation	+	0.7023	70.23%
Skin irritation	-	0.7270	72.70%
Skin corrosion	-	0.9365	93.65%
Ames mutagenesis	-	0.5270	52.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8505	85.05%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5178	51.78%
skin sensitisation	-	0.6391	63.91%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5729	57.29%
Acute Oral Toxicity (c)	III	0.7748	77.48%
Estrogen receptor binding	+	0.8995	89.95%
Androgen receptor binding	+	0.5555	55.55%
Thyroid receptor binding	+	0.6667	66.67%
Glucocorticoid receptor binding	+	0.6587	65.87%
Aromatase binding	+	0.7133	71.33%
PPAR gamma	+	0.8233	82.33%
Honey bee toxicity	-	0.8336	83.36%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9782	97.82%

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	99.27%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.34%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	92.60%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	90.80%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.68%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.46%	90.17%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	88.57%	85.30%
CHEMBL2581	P07339	Cathepsin D	88.40%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.13%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.94%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.99%	89.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.93%	97.28%

Plants that contains it

• Cistanche salsa
• Garcinia oblongifolia
• Piper wightii
• Trifolium resupinatum

Cross-Links

• PubChem: 24882247
• NPASS: NPC236906
• LOTUS: LTS0149753
• wikiData: Q104914430