(+)-Isoxanthochymol

Details

• Internal ID: 95c99100-90dc-494e-b3e1-3777d05492fd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione
• SMILES (Canonical): CC(=CCC1CC23CC(C(OC2=C(C(=O)C(C3=O)(C1(C)C)CC=C(C)C)C(=O)C4=CC(=C(C=C4)O)O)(C)C)CC=C(C)C)C
• SMILES (Isomeric): CC(=CCC1CC23CC(C(OC2=C(C(=O)C(C3=O)(C1(C)C)CC=C(C)C)C(=O)C4=CC(=C(C=C4)O)O)(C)C)CC=C(C)C)C
• InChI: InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3
• InChI Key: KXTNVBQRLRYVCO-UHFFFAOYSA-N
• Popularity: 14 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₀O₆
• Molecular Weight: 602.80 g/mol
• Exact Mass: 602.36073931 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 8.90
• Atomic LogP (AlogP): 8.59
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

• C38H50O6
• SCHEMBL19565401
• CHEBI:172769
• WCA11797

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9867	98.67%
Caco-2	-	0.7661	76.61%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8025	80.25%
OATP2B1 inhibitior	-	0.7123	71.23%
OATP1B1 inhibitior	+	0.8814	88.14%
OATP1B3 inhibitior	+	0.9618	96.18%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9562	95.62%
P-glycoprotein inhibitior	+	0.7578	75.78%
P-glycoprotein substrate	+	0.5123	51.23%
CYP3A4 substrate	+	0.6456	64.56%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8118	81.18%
CYP3A4 inhibition	-	0.9200	92.00%
CYP2C9 inhibition	+	0.7271	72.71%
CYP2C19 inhibition	+	0.6243	62.43%
CYP2D6 inhibition	-	0.8253	82.53%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.6213	62.13%
CYP inhibitory promiscuity	-	0.5148	51.48%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6726	67.26%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.8667	86.67%
Skin irritation	-	0.6424	64.24%
Skin corrosion	-	0.9008	90.08%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6697	66.97%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	-	0.5073	50.73%
skin sensitisation	-	0.6667	66.67%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.5737	57.37%
Acute Oral Toxicity (c)	III	0.6713	67.13%
Estrogen receptor binding	+	0.7919	79.19%
Androgen receptor binding	+	0.7564	75.64%
Thyroid receptor binding	+	0.6206	62.06%
Glucocorticoid receptor binding	+	0.7864	78.64%
Aromatase binding	+	0.7780	77.80%
PPAR gamma	+	0.6750	67.50%
Honey bee toxicity	-	0.8436	84.36%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9945	99.45%

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	99.12%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.57%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.25%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.66%	93.40%
CHEMBL4208	P20618	Proteasome component C5	92.21%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.50%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.27%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.25%	94.73%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.28%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.99%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.92%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.85%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.80%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.76%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.29%	94.45%

Plants that contains it

• Garcinia bancana
• Garcinia cowa
• Garcinia dulcis
• Garcinia griffithii
• Garcinia intermedia
• Garcinia latissima
• Garcinia livingstonei
• Garcinia madruno
• Garcinia multiflora
• Garcinia ovalifolia
• Garcinia pedunculata
• Garcinia pyrifera
• Garcinia subelliptica
• Moronobea coccinea
• Pentadesma butyracea
• Symphonia globulifera

Cross-Links

• PubChem: 14282765
• LOTUS: LTS0181245
• wikiData: Q105147514