(1S,3R,5R,7R,10S,11E)-1,10-dihydroxy-3,10,14-trimethyltricyclo[10.3.0.05,7]pentadeca-11,14-diene-2,13-dione

Details

• Internal ID: 1e49dbbf-4dcf-4b75-a39c-a0ec9441ff14
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1S,3R,5R,7R,10S,11E)-1,10-dihydroxy-3,10,14-trimethyltricyclo[10.3.0.05,7]pentadeca-11,14-diene-2,13-dione
• InChI: InChI=1S/C18H24O4/c1-10-6-13-7-12(13)4-5-17(3,21)9-14-15(19)11(2)8-18(14,22)16(10)20/h8-10,12-13,21-22H,4-7H2,1-3H3/b14-9-/t10-,12-,13+,17+,18+/m1/s1
• InChI Key: OCVWEFZPOQRQHM-DGYLIIJXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₄
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.16745924 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.95
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9900	99.00%
Caco-2	+	0.6913	69.13%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7333	73.33%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.9281	92.81%
OATP1B3 inhibitior	+	0.9454	94.54%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5593	55.93%
BSEP inhibitior	-	0.8819	88.19%
P-glycoprotein inhibitior	-	0.8910	89.10%
P-glycoprotein substrate	-	0.7459	74.59%
CYP3A4 substrate	+	0.6136	61.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8621	86.21%
CYP3A4 inhibition	-	0.7909	79.09%
CYP2C9 inhibition	-	0.7527	75.27%
CYP2C19 inhibition	-	0.7646	76.46%
CYP2D6 inhibition	-	0.9476	94.76%
CYP1A2 inhibition	-	0.6688	66.88%
CYP2C8 inhibition	-	0.8262	82.62%
CYP inhibitory promiscuity	-	0.9647	96.47%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5604	56.04%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9571	95.71%
Skin irritation	+	0.6499	64.99%
Skin corrosion	-	0.9319	93.19%
Ames mutagenesis	-	0.7370	73.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5166	51.66%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5626	56.26%
skin sensitisation	-	0.7916	79.16%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.4596	45.96%
Acute Oral Toxicity (c)	III	0.2689	26.89%
Estrogen receptor binding	+	0.6230	62.30%
Androgen receptor binding	+	0.7093	70.93%
Thyroid receptor binding	+	0.5483	54.83%
Glucocorticoid receptor binding	+	0.6817	68.17%
Aromatase binding	-	0.5466	54.66%
PPAR gamma	+	0.5287	52.87%
Honey bee toxicity	-	0.9294	92.94%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9722	97.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.35%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	92.69%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.94%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.43%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.17%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.36%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.10%	97.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.56%	86.00%
CHEMBL4072	P07858	Cathepsin B	83.44%	93.67%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.65%	90.08%

Plants that contains it

• Jatropha multifida

Cross-Links

• PubChem: 162888313
• LOTUS: LTS0058636
• wikiData: Q105189623