Oxyphyllanene D

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	0413c3df-a121-4d1c-8c88-61302b4f7196
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name	(1aS,4aS,7S,8aS)-7-hydroxy-1a,4a-dimethyl-7-prop-1-en-2-yl-4,5,6,8-tetrahydro-3H-naphtho[1,8a-b]oxiren-2-one
SMILES (Canonical)	CC(=C)C1(CCC2(CCC(=O)C3(C2(C1)O3)C)C)O
SMILES (Isomeric)	CC(=C)[C@@]1(CC[C@]2(CCC(=O)[C@@]3([C@@]2(C1)O3)C)C)O
InChI	InChI=1S/C15H22O3/c1-10(2)14(17)8-7-12(3)6-5-11(16)13(4)15(12,9-14)18-13/h17H,1,5-9H2,2-4H3/t12-,13-,14+,15+/m1/s1
InChI Key	DBHHTOBDSZOWSJ-KBXIAJHMSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₂₂O₃
Molecular Weight	250.33 g/mol
Exact Mass	250.15689456 g/mol
Topological Polar Surface Area (TPSA)	49.80 Å²
XlogP	1.80
Atomic LogP (AlogP)	2.37
H-Bond Acceptor	3
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

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CHEMBL1949797

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	+	0.8209	82.09%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5602	56.02%
OATP2B1 inhibitior	-	0.8464	84.64%
OATP1B1 inhibitior	+	0.9341	93.41%
OATP1B3 inhibitior	+	0.9641	96.41%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.7786	77.86%
P-glycoprotein inhibitior	-	0.9421	94.21%
P-glycoprotein substrate	-	0.9044	90.44%
CYP3A4 substrate	+	0.5468	54.68%
CYP2C9 substrate	-	0.8108	81.08%
CYP2D6 substrate	-	0.8050	80.50%
CYP3A4 inhibition	-	0.5668	56.68%
CYP2C9 inhibition	-	0.7475	74.75%
CYP2C19 inhibition	-	0.6873	68.73%
CYP2D6 inhibition	-	0.9463	94.63%
CYP1A2 inhibition	-	0.5776	57.76%
CYP2C8 inhibition	-	0.9220	92.20%
CYP inhibitory promiscuity	-	0.9545	95.45%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5861	58.61%
Eye corrosion	-	0.9883	98.83%
Eye irritation	+	0.6994	69.94%
Skin irritation	-	0.5173	51.73%
Skin corrosion	-	0.9285	92.85%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7548	75.48%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5548	55.48%
skin sensitisation	-	0.6517	65.17%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.7625	76.25%
Acute Oral Toxicity (c)	III	0.4875	48.75%
Estrogen receptor binding	-	0.5877	58.77%
Androgen receptor binding	+	0.7133	71.33%
Thyroid receptor binding	-	0.6492	64.92%
Glucocorticoid receptor binding	-	0.5750	57.50%
Aromatase binding	+	0.5853	58.53%
PPAR gamma	-	0.7880	78.80%
Honey bee toxicity	-	0.8905	89.05%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9805	98.05%

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	95.99%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.36%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.79%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	85.50%	94.75%
CHEMBL2581	P07339	Cathepsin D	84.13%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.15%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.84%	96.77%

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