12,13-Dihydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid

Details

• Internal ID: 04b8b8ad-a18f-4d2e-8812-4c95f0839b03
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 12,13-dihydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
• InChI: InChI=1S/C20H26O5/c1-9-5-19-6-10(9)3-4-12(19)20-7-11(21)16(23)18(2,13(22)8-20)15(20)14(19)17(24)25/h10-12,14-16,21,23H,1,3-8H2,2H3,(H,24,25)
• InChI Key: YJIQJJBRDGOEGA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₅
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.17802393 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.77
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9666	96.66%
Caco-2	-	0.6122	61.22%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8036	80.36%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9049	90.49%
OATP1B3 inhibitior	+	0.8987	89.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7162	71.62%
BSEP inhibitior	-	0.9436	94.36%
P-glycoprotein inhibitior	-	0.8949	89.49%
P-glycoprotein substrate	-	0.7665	76.65%
CYP3A4 substrate	+	0.6028	60.28%
CYP2C9 substrate	-	0.8262	82.62%
CYP2D6 substrate	-	0.8502	85.02%
CYP3A4 inhibition	-	0.9158	91.58%
CYP2C9 inhibition	-	0.8820	88.20%
CYP2C19 inhibition	-	0.8180	81.80%
CYP2D6 inhibition	-	0.9417	94.17%
CYP1A2 inhibition	-	0.8173	81.73%
CYP2C8 inhibition	-	0.8116	81.16%
CYP inhibitory promiscuity	-	0.9869	98.69%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5777	57.77%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.8883	88.83%
Skin irritation	+	0.5531	55.31%
Skin corrosion	-	0.9023	90.23%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6692	66.92%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5120	51.20%
skin sensitisation	-	0.7632	76.32%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9875	98.75%
Nephrotoxicity	+	0.5251	52.51%
Acute Oral Toxicity (c)	IV	0.4317	43.17%
Estrogen receptor binding	+	0.7667	76.67%
Androgen receptor binding	+	0.6050	60.50%
Thyroid receptor binding	+	0.5811	58.11%
Glucocorticoid receptor binding	+	0.7226	72.26%
Aromatase binding	+	0.6423	64.23%
PPAR gamma	-	0.6193	61.93%
Honey bee toxicity	-	0.9296	92.96%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9943	99.43%

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	96.52%	96.38%
CHEMBL2581	P07339	Cathepsin D	90.52%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.64%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.54%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	88.51%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	87.72%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.96%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	82.57%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.40%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.73%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163092946
• LOTUS: LTS0048739
• wikiData: Q105349293