10,14-Dihydroxy-6,6,16,20,20-pentamethyl-15-(3-methylbut-2-enyl)-7,21,23-trioxahexacyclo[11.8.1.11,19.02,11.03,8.017,22]tricosa-2(11),3(8),4,9,13(22),14,16-heptaen-12-one

Details

• Internal ID: b7a4123f-ca04-4356-b54e-d2c70e2822cb
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 10,14-dihydroxy-6,6,16,20,20-pentamethyl-15-(3-methylbut-2-enyl)-7,21,23-trioxahexacyclo[11.8.1.11,19.02,11.03,8.017,22]tricosa-2(11),3(8),4,9,13(22),14,16-heptaen-12-one
• InChI: InChI=1S/C30H32O6/c1-14(2)8-9-16-15(3)18-12-21-29(6,7)36-30(35-21)24-17-10-11-28(4,5)34-20(17)13-19(31)22(24)27(33)23(25(18)30)26(16)32/h8,10-11,13,21,31-32H,9,12H2,1-7H3
• InChI Key: IKVXOPKGYVAIGC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₂O₆
• Molecular Weight: 488.60 g/mol
• Exact Mass: 488.21988874 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 5.59
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	-	0.5653	56.53%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7644	76.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8511	85.11%
OATP1B3 inhibitior	+	0.8006	80.06%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9798	97.98%
P-glycoprotein inhibitior	+	0.7614	76.14%
P-glycoprotein substrate	+	0.5986	59.86%
CYP3A4 substrate	+	0.6707	67.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8185	81.85%
CYP3A4 inhibition	-	0.8639	86.39%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.6227	62.27%
CYP2D6 inhibition	-	0.8705	87.05%
CYP1A2 inhibition	-	0.7063	70.63%
CYP2C8 inhibition	+	0.6923	69.23%
CYP inhibitory promiscuity	-	0.5499	54.99%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5474	54.74%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.6219	62.19%
Skin irritation	-	0.7079	70.79%
Skin corrosion	-	0.9282	92.82%
Ames mutagenesis	+	0.6446	64.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.6923	69.23%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	-	0.5801	58.01%
skin sensitisation	-	0.7056	70.56%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6219	62.19%
Acute Oral Toxicity (c)	III	0.3637	36.37%
Estrogen receptor binding	+	0.8975	89.75%
Androgen receptor binding	+	0.6469	64.69%
Thyroid receptor binding	+	0.6933	69.33%
Glucocorticoid receptor binding	+	0.8290	82.90%
Aromatase binding	+	0.7239	72.39%
PPAR gamma	+	0.8655	86.55%
Honey bee toxicity	-	0.7619	76.19%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9957	99.57%

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	99.69%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.10%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.69%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.33%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	95.23%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.16%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.05%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.35%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.38%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.71%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.56%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.90%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.53%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.49%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.03%	93.40%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.13%	93.56%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	82.58%	80.00%
CHEMBL1871	P10275	Androgen Receptor	82.53%	96.43%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.43%	85.30%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.03%	91.03%
CHEMBL1937	Q92769	Histone deacetylase 2	81.78%	94.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.48%	99.15%
CHEMBL340	P08684	Cytochrome P450 3A4	80.31%	91.19%

Plants that contains it

• Harungana madagascariensis

Cross-Links

• PubChem: 102080583
• LOTUS: LTS0263300
• wikiData: Q105114969