Oxyphyllanene C

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	d5d8c4e6-c720-4eb1-9562-48b008612c39
Taxonomy	Organoheterocyclic compounds > Oxepanes
IUPAC Name	(1aS,3aS,7bR)-1a-acetyl-3a,7-dimethyl-3,4,5,7b-tetrahydro-2H-naphtho[1,2-b]oxiren-6-one
SMILES (Canonical)	CC1=C2C3C(O3)(CCC2(CCC1=O)C)C(=O)C
SMILES (Isomeric)	CC1=C2[C@@H]3[C@@](O3)(CC[C@]2(CCC1=O)C)C(=O)C
InChI	InChI=1S/C14H18O3/c1-8-10(16)4-5-13(3)6-7-14(9(2)15)12(17-14)11(8)13/h12H,4-7H2,1-3H3/t12-,13-,14-/m1/s1
InChI Key	WEPFDGKIDPCING-MGPQQGTHSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₁₄H₁₈O₃
Molecular Weight	234.29 g/mol
Exact Mass	234.125594432 g/mol
Topological Polar Surface Area (TPSA)	46.70 Å²
XlogP	0.70
Atomic LogP (AlogP)	2.19
H-Bond Acceptor	3
H-Bond Donor	0
Rotatable Bonds	1

Synonyms

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CHEMBL1949796

(1aS,7bR)-1a-Acetyl-1a,2,3,3a,4,7b-hexahydro-3aalpha,7-dimethylnaphtho[1,2-b]oxirene-6(5H)-one

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	+	0.9954	99.54%
Caco-2	+	0.7721	77.21%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6524	65.24%
OATP2B1 inhibitior	-	0.8482	84.82%
OATP1B1 inhibitior	+	0.9139	91.39%
OATP1B3 inhibitior	+	0.9844	98.44%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.9195	91.95%
P-glycoprotein inhibitior	-	0.9121	91.21%
P-glycoprotein substrate	-	0.9253	92.53%
CYP3A4 substrate	+	0.5713	57.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8632	86.32%
CYP3A4 inhibition	-	0.8431	84.31%
CYP2C9 inhibition	-	0.8104	81.04%
CYP2C19 inhibition	-	0.7770	77.70%
CYP2D6 inhibition	-	0.9387	93.87%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.9066	90.66%
CYP inhibitory promiscuity	-	0.8989	89.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5486	54.86%
Eye corrosion	-	0.9877	98.77%
Eye irritation	+	0.5719	57.19%
Skin irritation	-	0.5228	52.28%
Skin corrosion	-	0.9206	92.06%
Ames mutagenesis	-	0.6682	66.82%
Human Ether-a-go-go-Related Gene inhibition	-	0.7044	70.44%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.5336	53.36%
skin sensitisation	-	0.6641	66.41%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5209	52.09%
Acute Oral Toxicity (c)	III	0.5807	58.07%
Estrogen receptor binding	-	0.6879	68.79%
Androgen receptor binding	+	0.5581	55.81%
Thyroid receptor binding	-	0.6574	65.74%
Glucocorticoid receptor binding	-	0.6428	64.28%
Aromatase binding	-	0.7855	78.55%
PPAR gamma	-	0.6032	60.32%
Honey bee toxicity	-	0.8731	87.31%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9866	98.66%

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.02%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.19%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.87%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.14%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.18%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.87%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.40%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.05%	97.09%

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.

Aconitum contortum

Ageratum houstonianum

Cymopterus terebinthinus