(5S)-4-methylidene-1-propan-2-ylbicyclo[3.1.0]hexane

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	65338b84-1780-4ad2-85b0-b5470f3ddc9c
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
IUPAC Name	(5S)-4-methylidene-1-propan-2-ylbicyclo[3.1.0]hexane
SMILES (Canonical)	CC(C)C12CCC(=C)C1C2
SMILES (Isomeric)	CC(C)C12CCC(=C)[C@@H]1C2
InChI	InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10?/m0/s1
InChI Key	NDVASEGYNIMXJL-RGURZIINSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₁₆
Molecular Weight	136.23 g/mol
Exact Mass	136.125200510 g/mol
Topological Polar Surface Area (TPSA)	0.00 Å²
XlogP	3.10
Atomic LogP (AlogP)	3.00
H-Bond Acceptor	0
H-Bond Donor	0
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	+	0.9886	98.86%
Caco-2	+	0.4943	49.43%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Lysosomes	0.8093	80.93%
OATP2B1 inhibitior	-	0.8435	84.35%
OATP1B1 inhibitior	+	0.9422	94.22%
OATP1B3 inhibitior	+	0.9110	91.10%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9124	91.24%
P-glycoprotein inhibitior	-	0.9741	97.41%
P-glycoprotein substrate	-	0.8934	89.34%
CYP3A4 substrate	-	0.5715	57.15%
CYP2C9 substrate	-	0.7731	77.31%
CYP2D6 substrate	-	0.7252	72.52%
CYP3A4 inhibition	-	0.9272	92.72%
CYP2C9 inhibition	-	0.8078	80.78%
CYP2C19 inhibition	-	0.7196	71.96%
CYP2D6 inhibition	-	0.9309	93.09%
CYP1A2 inhibition	-	0.7388	73.88%
CYP2C8 inhibition	-	0.9849	98.49%
CYP inhibitory promiscuity	-	0.7702	77.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.4756	47.56%
Eye corrosion	-	0.7781	77.81%
Eye irritation	+	0.9726	97.26%
Skin irritation	+	0.5354	53.54%
Skin corrosion	-	0.9862	98.62%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6595	65.95%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.8709	87.09%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.5414	54.14%
Nephrotoxicity	+	0.4676	46.76%
Acute Oral Toxicity (c)	III	0.7601	76.01%
Estrogen receptor binding	-	0.9395	93.95%
Androgen receptor binding	-	0.6312	63.12%
Thyroid receptor binding	-	0.8914	89.14%
Glucocorticoid receptor binding	-	0.8680	86.80%
Aromatase binding	-	0.8903	89.03%
PPAR gamma	-	0.8146	81.46%
Honey bee toxicity	-	0.8271	82.71%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9968	99.68%

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.97%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.71%	96.09%
CHEMBL2581	P07339	Cathepsin D	81.75%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.14%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.71%	100.00%

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.

Achillea abrotanoides