Divirensol H

Details

• Internal ID: 19e4fa1d-c05d-4db1-b50e-b23afc29761a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (E)-3-[(1S,3S,6R)-3-[[(E)-3-[(1S,2S,3S,6R)-3-(chloromethyl)-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoic acid
• SMILES (Canonical): CC(C)C1CCC(C(C1C=C(CO)C(=O)O)C(=O)OC)(COC(=O)C(=CC2C(CCC(C2C(=O)OC)(CCl)O)C(C)C)CO)O
• SMILES (Isomeric): CC(C)[C@H]1CC[C@]([C@H]([C@@H]1/C=C(\CO)/C(=O)OC[C@@]2(CC[C@@H]([C@H](C2C(=O)OC)/C=C(\CO)/C(=O)O)C(C)C)O)C(=O)OC)(CCl)O
• InChI: InChI=1S/C32H49ClO12/c1-17(2)21-7-9-31(41,15-33)25(29(39)43-5)24(21)12-20(14-35)28(38)45-16-32(42)10-8-22(18(3)4)23(26(32)30(40)44-6)11-19(13-34)27(36)37/h11-12,17-18,21-26,34-35,41-42H,7-10,13-16H2,1-6H3,(H,36,37)/b19-11+,20-12+/t21-,22-,23-,24-,25-,26?,31-,32-/m1/s1
• InChI Key: KXSAYNFUSAEKGT-ILYLSRCFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₉ClO₁₂
• Molecular Weight: 661.20 g/mol
• Exact Mass: 660.2912547 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.10
• H-Bond Acceptor: 11
• H-Bond Donor: 5
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9492	94.92%
Caco-2	-	0.8323	83.23%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8899	88.99%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9191	91.91%
OATP1B3 inhibitior	+	0.8379	83.79%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.8876	88.76%
P-glycoprotein inhibitior	+	0.7575	75.75%
P-glycoprotein substrate	-	0.6121	61.21%
CYP3A4 substrate	+	0.6740	67.40%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.9129	91.29%
CYP3A4 inhibition	-	0.9208	92.08%
CYP2C9 inhibition	-	0.7639	76.39%
CYP2C19 inhibition	-	0.8145	81.45%
CYP2D6 inhibition	-	0.9110	91.10%
CYP1A2 inhibition	-	0.8967	89.67%
CYP2C8 inhibition	-	0.7728	77.28%
CYP inhibitory promiscuity	-	0.9600	96.00%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8866	88.66%
Carcinogenicity (trinary)	Non-required	0.7076	70.76%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9210	92.10%
Skin irritation	-	0.7456	74.56%
Skin corrosion	-	0.9561	95.61%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5612	56.12%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5649	56.49%
skin sensitisation	-	0.7857	78.57%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5327	53.27%
Acute Oral Toxicity (c)	III	0.6159	61.59%
Estrogen receptor binding	+	0.7664	76.64%
Androgen receptor binding	+	0.7379	73.79%
Thyroid receptor binding	+	0.5192	51.92%
Glucocorticoid receptor binding	+	0.7190	71.90%
Aromatase binding	+	0.6263	62.63%
PPAR gamma	+	0.6919	69.19%
Honey bee toxicity	-	0.5899	58.99%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9545	95.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.95%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.94%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.99%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	93.46%	90.17%
CHEMBL2664	P23526	Adenosylhomocysteinase	91.55%	86.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.08%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.26%	96.47%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.84%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	88.39%	91.19%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.27%	98.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.38%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.34%	100.00%
CHEMBL268	P43235	Cathepsin K	85.00%	96.85%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.14%	95.50%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.89%	97.47%
CHEMBL2581	P07339	Cathepsin D	82.50%	98.95%
CHEMBL5028	O14672	ADAM10	82.27%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.03%	94.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.01%	94.00%
CHEMBL4072	P07858	Cathepsin B	81.90%	93.67%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.49%	92.62%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.97%	97.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.32%	91.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.30%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.25%	96.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.17%	96.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682775
• LOTUS: LTS0101709
• wikiData: Q105147484