4,6-Dihydroxy-7,12,16-trimethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid

Details

• Internal ID: 501e93bf-38bc-45e7-91e6-bbc16c5cde00
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: 4,6-dihydroxy-7,12,16-trimethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
• SMILES (Canonical): CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)O)O)O)C)C
• SMILES (Isomeric): CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)O)O)O)C)C
• InChI: InChI=1S/C30H48O4/c1-18(2)8-7-9-19(3)20-12-13-27(5)21-10-11-22-28(6,25(33)34)23(31)16-24(32)30(22)17-29(21,30)15-14-26(20,27)4/h8,19-24,31-32H,7,9-17H2,1-6H3,(H,33,34)
• InChI Key: PASCVNXEVINGGG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₄
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.35526001 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 7.90
• Atomic LogP (AlogP): 6.20
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9866	98.66%
Caco-2	-	0.5821	58.21%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6782	67.82%
OATP2B1 inhibitior	-	0.7137	71.37%
OATP1B1 inhibitior	+	0.8331	83.31%
OATP1B3 inhibitior	+	0.7887	78.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7688	76.88%
P-glycoprotein inhibitior	-	0.5803	58.03%
P-glycoprotein substrate	-	0.5930	59.30%
CYP3A4 substrate	+	0.6556	65.56%
CYP2C9 substrate	-	0.6653	66.53%
CYP2D6 substrate	-	0.8408	84.08%
CYP3A4 inhibition	-	0.8589	85.89%
CYP2C9 inhibition	-	0.6537	65.37%
CYP2C19 inhibition	-	0.8333	83.33%
CYP2D6 inhibition	-	0.9535	95.35%
CYP1A2 inhibition	-	0.8606	86.06%
CYP2C8 inhibition	-	0.7265	72.65%
CYP inhibitory promiscuity	-	0.8197	81.97%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6704	67.04%
Eye corrosion	-	0.9940	99.40%
Eye irritation	-	0.9538	95.38%
Skin irritation	+	0.5962	59.62%
Skin corrosion	-	0.9426	94.26%
Ames mutagenesis	-	0.7365	73.65%
Human Ether-a-go-go-Related Gene inhibition	+	0.6646	66.46%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.6359	63.59%
skin sensitisation	-	0.7011	70.11%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.7753	77.53%
Acute Oral Toxicity (c)	I	0.7167	71.67%
Estrogen receptor binding	+	0.8022	80.22%
Androgen receptor binding	+	0.7516	75.16%
Thyroid receptor binding	+	0.6656	66.56%
Glucocorticoid receptor binding	+	0.7732	77.32%
Aromatase binding	+	0.7987	79.87%
PPAR gamma	+	0.6247	62.47%
Honey bee toxicity	-	0.8207	82.07%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9954	99.54%

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	95.18%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.78%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.02%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.98%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.03%	96.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.62%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	90.39%	91.19%
CHEMBL284	P27487	Dipeptidyl peptidase IV	89.41%	95.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.01%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	88.12%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.93%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.27%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.60%	98.95%
CHEMBL2179	P04062	Beta-glucocerebrosidase	84.88%	85.31%
CHEMBL2514	O95665	Neurotensin receptor 2	84.26%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.09%	97.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.65%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.52%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.80%	97.09%
CHEMBL236	P41143	Delta opioid receptor	82.64%	99.35%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.58%	90.71%
CHEMBL3837	P07711	Cathepsin L	82.36%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.32%	95.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.12%	89.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.98%	96.61%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.65%	92.62%

Plants that contains it

• Combretum collinum
• Combretum leprosum
• Combretum molle
• Combretum petrophilum

Cross-Links

• PubChem: 163034705
• LOTUS: LTS0026064
• wikiData: Q104252898