7-Hydroxycostal

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	7ebe054b-2386-4bcb-9c88-8feda3076f83
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
IUPAC Name	2-[(2S,4aR,8aS)-2-hydroxy-4a-methyl-8-methylidene-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enal
SMILES (Canonical)	CC12CCCC(=C)C1CC(CC2)(C(=C)C=O)O
SMILES (Isomeric)	C[C@]12CCCC(=C)[C@@H]1C[C@@](CC2)(C(=C)C=O)O
InChI	InChI=1S/C15H22O2/c1-11-5-4-6-14(3)7-8-15(17,9-13(11)14)12(2)10-16/h10,13,17H,1-2,4-9H2,3H3/t13-,14+,15-/m0/s1
InChI Key	VRDBEJGMTYROKE-ZNMIVQPWSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₂₂O₂
Molecular Weight	234.33 g/mol
Exact Mass	234.161979940 g/mol
Topological Polar Surface Area (TPSA)	37.30 Å²
XlogP	3.00
Atomic LogP (AlogP)	3.02
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	2

Synonyms

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(+)-7-Hydroxycostal

7-Hydroxycostal, (+)-

0UY41B4OKK

UNII-0UY41B4OKK

86703-04-0

2-((2S,4aR,8aS)-2-Hydroxy-4a-methyl-8-methylene-decalin-2-yl)prop-2-enal

2-Naphthaleneacetaldehyde, decahydro-2-hydroxy-4a-methyl-alpha,8-bis(methylene)-, (2S-(2alpha,4abeta,8aalpha))-

2-Naphthaleneacetaldehyde, decahydro-2-hydroxy-4a-methyl-alpha,8-bis(methylene)-, [2S-(2alpha,4abeta,8aalpha)]-

DTXSID401116814

2-NAPHTHALENEACETALDEHYDE, DECAHYDRO-2-HYDROXY-4A-METHYL-.ALPHA.,8-BIS(METHYLENE)-, (2S-(2.ALPHA.,4A.BETA.,8A.ALPHA.))-

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	+	0.7374	73.74%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5382	53.82%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.8843	88.43%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6500	65.00%
BSEP inhibitior	-	0.8569	85.69%
P-glycoprotein inhibitior	-	0.9494	94.94%
P-glycoprotein substrate	-	0.8959	89.59%
CYP3A4 substrate	+	0.5464	54.64%
CYP2C9 substrate	-	0.7722	77.22%
CYP2D6 substrate	-	0.8200	82.00%
CYP3A4 inhibition	-	0.7014	70.14%
CYP2C9 inhibition	-	0.8605	86.05%
CYP2C19 inhibition	-	0.7088	70.88%
CYP2D6 inhibition	-	0.9479	94.79%
CYP1A2 inhibition	-	0.7398	73.98%
CYP2C8 inhibition	-	0.8928	89.28%
CYP inhibitory promiscuity	-	0.9422	94.22%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Warning	0.4725	47.25%
Eye corrosion	-	0.9756	97.56%
Eye irritation	+	0.5875	58.75%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9471	94.71%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5130	51.30%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5463	54.63%
skin sensitisation	+	0.5727	57.27%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7361	73.61%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.5913	59.13%
Acute Oral Toxicity (c)	III	0.4826	48.26%
Estrogen receptor binding	-	0.6586	65.86%
Androgen receptor binding	-	0.6620	66.20%
Thyroid receptor binding	-	0.6301	63.01%
Glucocorticoid receptor binding	+	0.6367	63.67%
Aromatase binding	-	0.5304	53.04%
PPAR gamma	-	0.5384	53.84%
Honey bee toxicity	-	0.9027	90.27%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9753	97.53%

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	91.13%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.05%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.21%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.81%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.49%	100.00%
CHEMBL233	P35372	Mu opioid receptor	84.75%	97.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.64%	91.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.54%	93.03%
CHEMBL1977	P11473	Vitamin D receptor	81.86%	99.43%

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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