(1S,13S)-13-hydroxy-1,8,13-trimethyl-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-2,10-dione

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Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	8865ca26-7981-4292-9371-6d998159a01a
Taxonomy	Benzenoids > Naphthalenes
IUPAC Name	(1S,13S)-13-hydroxy-1,8,13-trimethyl-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-2,10-dione
SMILES (Canonical)	CC1=C2C(=O)CCC(C3(C2=C(C=C1)C=C(C3=O)C(C)C)C)(C)O
SMILES (Isomeric)	CC1=C2C(=O)CC[C@]([C@@]3(C2=C(C=C1)C=C(C3=O)C(C)C)C)(C)O
InChI	InChI=1S/C20H24O3/c1-11(2)14-10-13-7-6-12(3)16-15(21)8-9-19(4,23)20(5,17(13)16)18(14)22/h6-7,10-11,23H,8-9H2,1-5H3/t19-,20+/m0/s1
InChI Key	CZDMJFHCCVCECP-VQTJNVASSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₄O₃
Molecular Weight	312.40 g/mol
Exact Mass	312.17254462 g/mol
Topological Polar Surface Area (TPSA)	54.40 Å²
XlogP	3.20
Atomic LogP (AlogP)	3.60
H-Bond Acceptor	3
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7657	76.57%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7742	77.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9510	95.10%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.5474	54.74%
P-glycoprotein inhibitior	-	0.8795	87.95%
P-glycoprotein substrate	-	0.6988	69.88%
CYP3A4 substrate	+	0.5650	56.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8785	87.85%
CYP3A4 inhibition	-	0.6610	66.10%
CYP2C9 inhibition	+	0.5433	54.33%
CYP2C19 inhibition	+	0.5151	51.51%
CYP2D6 inhibition	-	0.8196	81.96%
CYP1A2 inhibition	+	0.5091	50.91%
CYP2C8 inhibition	-	0.7688	76.88%
CYP inhibitory promiscuity	-	0.8244	82.44%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8829	88.29%
Carcinogenicity (trinary)	Non-required	0.5314	53.14%
Eye corrosion	-	0.9935	99.35%
Eye irritation	-	0.7194	71.94%
Skin irritation	-	0.5349	53.49%
Skin corrosion	-	0.9245	92.45%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7086	70.86%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6304	63.04%
skin sensitisation	+	0.4874	48.74%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6564	65.64%
Acute Oral Toxicity (c)	III	0.4905	49.05%
Estrogen receptor binding	+	0.6550	65.50%
Androgen receptor binding	+	0.6089	60.89%
Thyroid receptor binding	+	0.6688	66.88%
Glucocorticoid receptor binding	+	0.6773	67.73%
Aromatase binding	-	0.5367	53.67%
PPAR gamma	+	0.5710	57.10%
Honey bee toxicity	-	0.9100	91.00%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9909	99.09%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.24%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.52%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.97%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.35%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.71%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.51%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	85.76%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.08%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.57%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.37%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.17%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.72%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.50%	99.15%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.03%	93.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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