7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-4,9-diol

Details

• Internal ID: cdca2508-b0f1-4b39-9e69-90f0d081bed9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-4,9-diol
• SMILES (Canonical): CC1(CCC(C2(C1CC(C3=CC(CCC32)(C)C=C)O)C)O)C
• SMILES (Isomeric): CC1(CCC(C2(C1CC(C3=CC(CCC32)(C)C=C)O)C)O)C
• InChI: InChI=1S/C20H32O2/c1-6-19(4)10-7-14-13(12-19)15(21)11-16-18(2,3)9-8-17(22)20(14,16)5/h6,12,14-17,21-22H,1,7-11H2,2-5H3
• InChI Key: VSBFKAAGKLFVGQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.08
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.6633	66.33%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5963	59.63%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.9261	92.61%
OATP1B3 inhibitior	+	0.9350	93.50%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.4707	47.07%
P-glycoprotein inhibitior	-	0.8556	85.56%
P-glycoprotein substrate	-	0.8120	81.20%
CYP3A4 substrate	+	0.5936	59.36%
CYP2C9 substrate	-	0.6499	64.99%
CYP2D6 substrate	-	0.6843	68.43%
CYP3A4 inhibition	-	0.8250	82.50%
CYP2C9 inhibition	-	0.8764	87.64%
CYP2C19 inhibition	-	0.6840	68.40%
CYP2D6 inhibition	-	0.9314	93.14%
CYP1A2 inhibition	-	0.8333	83.33%
CYP2C8 inhibition	-	0.6687	66.87%
CYP inhibitory promiscuity	-	0.7618	76.18%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6019	60.19%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9131	91.31%
Skin irritation	+	0.5084	50.84%
Skin corrosion	-	0.9551	95.51%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7026	70.26%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5541	55.41%
skin sensitisation	+	0.5756	57.56%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6809	68.09%
Acute Oral Toxicity (c)	III	0.8413	84.13%
Estrogen receptor binding	+	0.5773	57.73%
Androgen receptor binding	-	0.5185	51.85%
Thyroid receptor binding	+	0.6477	64.77%
Glucocorticoid receptor binding	+	0.7127	71.27%
Aromatase binding	-	0.5644	56.44%
PPAR gamma	-	0.5411	54.11%
Honey bee toxicity	-	0.7883	78.83%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	+	0.9928	99.28%

Targets

Proven Targets:

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	94.05%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.02%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.97%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.62%	100.00%
CHEMBL1977	P11473	Vitamin D receptor	88.48%	99.43%
CHEMBL4040	P28482	MAP kinase ERK2	87.44%	83.82%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.15%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.18%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.85%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	81.52%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.02%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.24%	96.09%

Plants that contains it

• Jefea phyllocephala

Cross-Links

• PubChem: 163006609
• LOTUS: LTS0023953
• wikiData: Q105292104