6-Hydroxy-1,1,4A-trimethyl-7-(propan-2-YL)-1,2,3,4,4A,9,10,10A-octahydrophenanthren-9-one

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	02d507d3-223f-428a-ac9c-d6db6e365e06
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name	6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILES (Canonical)	CC(C)C1=C(C=C2C(=C1)C(=O)CC3C2(CCCC3(C)C)C)O
SMILES (Isomeric)	CC(C)C1=C(C=C2C(=C1)C(=O)CC3C2(CCCC3(C)C)C)O
InChI	InChI=1S/C20H28O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h9-10,12,18,21H,6-8,11H2,1-5H3
InChI Key	IPEHJNRNYPOFII-UHFFFAOYSA-N
Popularity	4 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₈O₂
Molecular Weight	300.40 g/mol
Exact Mass	300.208930132 g/mol
Topological Polar Surface Area (TPSA)	37.30 Å²
XlogP	5.60
Atomic LogP (AlogP)	5.19
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

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6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

6-HYDROXY-1,1,4A-TRIMETHYL-7-(PROPAN-2-YL)-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHREN-9-ONE

(+)-Sugiol

7-Oxoferruginol

Isomicropinic acid

Podocarpa-8,11,13-trien-7-one, 12-hydroxy-13-isopropyl-

IPEHJNRNYPOFII-UHFFFAOYSA-N

9(1H)-Phenanthrenone, 2,3,4,4a,10,10a-hexahydro-6-hydroxy-1,1,4a-trimethyl-7-(1-methylethyl)-, (4aS-trans)-

9(1H)-Phenanthrenone, 2,3,4,4a,10,10a-hexahydro-6-hydroxy-1,1,4a-trimethyl-7-(1-methylethyl)-, (4aS-trans)- (9CI)

AKOS032948922

There are more than 10 synonyms. If you wish to see them all click here.

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	+	0.8412	84.12%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8334	83.34%
OATP2B1 inhibitior	-	0.8604	86.04%
OATP1B1 inhibitior	+	0.9059	90.59%
OATP1B3 inhibitior	+	0.9753	97.53%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.7144	71.44%
P-glycoprotein inhibitior	-	0.8777	87.77%
P-glycoprotein substrate	-	0.8224	82.24%
CYP3A4 substrate	+	0.5899	58.99%
CYP2C9 substrate	-	0.7352	73.52%
CYP2D6 substrate	-	0.7521	75.21%
CYP3A4 inhibition	-	0.8081	80.81%
CYP2C9 inhibition	-	0.8760	87.60%
CYP2C19 inhibition	-	0.8412	84.12%
CYP2D6 inhibition	-	0.9403	94.03%
CYP1A2 inhibition	+	0.7983	79.83%
CYP2C8 inhibition	-	0.7971	79.71%
CYP inhibitory promiscuity	-	0.9239	92.39%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8011	80.11%
Carcinogenicity (trinary)	Non-required	0.6441	64.41%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.7819	78.19%
Skin irritation	-	0.5422	54.22%
Skin corrosion	-	0.9652	96.52%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6125	61.25%
Micronuclear	-	0.9741	97.41%
Hepatotoxicity	+	0.5525	55.25%
skin sensitisation	-	0.7439	74.39%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.6566	65.66%
Acute Oral Toxicity (c)	III	0.8128	81.28%
Estrogen receptor binding	-	0.5306	53.06%
Androgen receptor binding	-	0.6421	64.21%
Thyroid receptor binding	+	0.7683	76.83%
Glucocorticoid receptor binding	+	0.7946	79.46%
Aromatase binding	+	0.5850	58.50%
PPAR gamma	+	0.8183	81.83%
Honey bee toxicity	-	0.7491	74.91%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9935	99.35%

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	98.55%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.21%	96.77%
CHEMBL2581	P07339	Cathepsin D	97.10%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.34%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.22%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.00%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.00%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.09%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	85.76%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.60%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.59%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.04%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.07%	94.45%
CHEMBL2535	P11166	Glucose transporter	82.09%	98.75%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.07%	93.40%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.83%	97.25%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.05%	93.04%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.04%	95.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.70%	93.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.09%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.07%	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.

Aegiphila lhotskiana

Amentotaxus formosana

Araucaria angustifolia

Austrocedrus chilensis

Chamaecyparis formosensis

Chamaecyparis obtusa

Clerodendrum bungei