Pentacyclo[4.2.0.02,5.03,8.04,7]oct-2-en-1-ol

Details

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	a49ebaf5-0591-415e-8600-117082eb440b
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
IUPAC Name	pentacyclo[4.2.0.02,5.03,8.04,7]oct-2-en-1-ol
SMILES (Canonical)	C12C3C4C1C5(C2C3=C45)O
SMILES (Isomeric)	C12C3C4C1C5(C2C3=C45)O
InChI	InChI=1S/C8H6O/c9-8-5-2-1-3(5)7(8)4(1)6(2)8/h1-3,5-6,9H
InChI Key	XDMOPVQNPWVPSX-UHFFFAOYSA-N
Popularity	138 references in papers

Physical and Chemical Properties

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Molecular Formula	C₈H₆O
Molecular Weight	118.13 g/mol
Exact Mass	118.041864811 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	-1.30
Atomic LogP (AlogP)	0.16
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	0

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	+	0.9968	99.68%
Caco-2	-	0.8375	83.75%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.4926	49.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9422	94.22%
OATP1B3 inhibitior	+	0.9533	95.33%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9383	93.83%
P-glycoprotein inhibitior	-	0.9754	97.54%
P-glycoprotein substrate	-	0.9599	95.99%
CYP3A4 substrate	-	0.6392	63.92%
CYP2C9 substrate	-	0.5852	58.52%
CYP2D6 substrate	-	0.7515	75.15%
CYP3A4 inhibition	-	0.6684	66.84%
CYP2C9 inhibition	-	0.6029	60.29%
CYP2C19 inhibition	+	0.5196	51.96%
CYP2D6 inhibition	-	0.8389	83.89%
CYP1A2 inhibition	-	0.5053	50.53%
CYP2C8 inhibition	-	0.9057	90.57%
CYP inhibitory promiscuity	+	0.5201	52.01%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7708	77.08%
Carcinogenicity (trinary)	Non-required	0.4254	42.54%
Eye corrosion	-	0.8927	89.27%
Eye irritation	+	0.7999	79.99%
Skin irritation	+	0.5645	56.45%
Skin corrosion	-	0.8688	86.88%
Ames mutagenesis	-	0.6682	66.82%
Human Ether-a-go-go-Related Gene inhibition	-	0.7756	77.56%
Micronuclear	-	0.6724	67.24%
Hepatotoxicity	+	0.6052	60.52%
skin sensitisation	+	0.7655	76.55%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.6437	64.37%
Acute Oral Toxicity (c)	III	0.6688	66.88%
Estrogen receptor binding	-	0.7819	78.19%
Androgen receptor binding	+	0.5240	52.40%
Thyroid receptor binding	-	0.5726	57.26%
Glucocorticoid receptor binding	-	0.8204	82.04%
Aromatase binding	-	0.8663	86.63%
PPAR gamma	-	0.6875	68.75%
Honey bee toxicity	-	0.6165	61.65%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.8043	80.43%

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.99%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.00%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.63%	96.09%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Austrobaileya scandens

Baccharis dracunculifolia

Baccharis sessiliflora

Bazzania japonica

Carapichea ipecacuanha