Oblongifoliagarcinine C

Details

• Internal ID: 5e9d3a21-63ba-430a-8318-438cf1fc8173
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 6-(2,2-dimethylchromen-6-yl)-2,2-dimethylchromen-8-ol
• SMILES (Canonical): CC1(C=CC2=C(O1)C=CC(=C2)C3=CC4=C(C(=C3)O)OC(C=C4)(C)C)C
• SMILES (Isomeric): CC1(C=CC2=C(O1)C=CC(=C2)C3=CC4=C(C(=C3)O)OC(C=C4)(C)C)C
• InChI: InChI=1S/C22H22O3/c1-21(2)9-7-15-11-14(5-6-19(15)24-21)17-12-16-8-10-22(3,4)25-20(16)18(23)13-17/h5-13,23H,1-4H3
• InChI Key: MCFNMYNIZCFNFK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₂O₃
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.15689456 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 5.43
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.7844	78.44%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7981	79.81%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.9198	91.98%
OATP1B3 inhibitior	+	0.9730	97.30%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8761	87.61%
P-glycoprotein inhibitior	+	0.6758	67.58%
P-glycoprotein substrate	-	0.8526	85.26%
CYP3A4 substrate	+	0.5258	52.58%
CYP2C9 substrate	+	0.6124	61.24%
CYP2D6 substrate	-	0.6593	65.93%
CYP3A4 inhibition	-	0.6454	64.54%
CYP2C9 inhibition	+	0.6166	61.66%
CYP2C19 inhibition	+	0.6096	60.96%
CYP2D6 inhibition	-	0.8472	84.72%
CYP1A2 inhibition	-	0.5427	54.27%
CYP2C8 inhibition	+	0.6742	67.42%
CYP inhibitory promiscuity	+	0.6652	66.52%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5223	52.23%
Eye corrosion	-	0.9883	98.83%
Eye irritation	+	0.7617	76.17%
Skin irritation	-	0.7292	72.92%
Skin corrosion	-	0.9512	95.12%
Ames mutagenesis	-	0.5054	50.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4464	44.64%
Micronuclear	+	0.5359	53.59%
Hepatotoxicity	-	0.5186	51.86%
skin sensitisation	-	0.7375	73.75%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5434	54.34%
Acute Oral Toxicity (c)	III	0.7190	71.90%
Estrogen receptor binding	+	0.9546	95.46%
Androgen receptor binding	+	0.6122	61.22%
Thyroid receptor binding	+	0.8747	87.47%
Glucocorticoid receptor binding	+	0.7219	72.19%
Aromatase binding	+	0.8015	80.15%
PPAR gamma	+	0.8829	88.29%
Honey bee toxicity	-	0.9182	91.82%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9422	94.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.32%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.87%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.99%	91.49%
CHEMBL2581	P07339	Cathepsin D	93.80%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.92%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.45%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.65%	85.30%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.99%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.60%	86.33%
CHEMBL1944	P08473	Neprilysin	85.96%	92.63%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.95%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.45%	94.00%
CHEMBL4208	P20618	Proteasome component C5	84.08%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	83.91%	94.73%

Plants that contains it

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

Cross-Links

• PubChem: 24882249
• NPASS: NPC259370
• LOTUS: LTS0086855
• wikiData: Q105161160