1-(Hydroxymethyl)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthren-2-ol

Details

• Internal ID: 41a0877b-2cb8-4ea2-b05d-94ae06f62807
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 1-(hydroxymethyl)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthren-2-ol
• SMILES (Canonical): CC12CCC(C(C1CC=C3C2CCC(C3)C(=C)CO)(C)CO)O
• SMILES (Isomeric): CC12CCC(C(C1CC=C3C2CCC(C3)C(=C)CO)(C)CO)O
• InChI: InChI=1S/C20H32O3/c1-13(11-21)14-4-6-16-15(10-14)5-7-17-19(16,2)9-8-18(23)20(17,3)12-22/h5,14,16-18,21-23H,1,4,6-12H2,2-3H3
• InChI Key: DUXNDCQVGKLHKE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.06
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9810	98.10%
Caco-2	+	0.6801	68.01%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.4905	49.05%
OATP2B1 inhibitior	-	0.8625	86.25%
OATP1B1 inhibitior	+	0.9025	90.25%
OATP1B3 inhibitior	+	0.9343	93.43%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6177	61.77%
BSEP inhibitior	-	0.5151	51.51%
P-glycoprotein inhibitior	-	0.8513	85.13%
P-glycoprotein substrate	-	0.7089	70.89%
CYP3A4 substrate	+	0.6447	64.47%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7222	72.22%
CYP3A4 inhibition	-	0.8559	85.59%
CYP2C9 inhibition	-	0.8552	85.52%
CYP2C19 inhibition	-	0.7873	78.73%
CYP2D6 inhibition	-	0.8971	89.71%
CYP1A2 inhibition	-	0.8656	86.56%
CYP2C8 inhibition	-	0.6163	61.63%
CYP inhibitory promiscuity	-	0.8512	85.12%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6454	64.54%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.9384	93.84%
Skin irritation	-	0.6787	67.87%
Skin corrosion	-	0.9507	95.07%
Ames mutagenesis	-	0.8970	89.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7090	70.90%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6351	63.51%
skin sensitisation	-	0.8085	80.85%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.5549	55.49%
Acute Oral Toxicity (c)	III	0.6839	68.39%
Estrogen receptor binding	+	0.6813	68.13%
Androgen receptor binding	+	0.6542	65.42%
Thyroid receptor binding	+	0.8069	80.69%
Glucocorticoid receptor binding	+	0.7760	77.60%
Aromatase binding	-	0.5116	51.16%
PPAR gamma	-	0.5681	56.81%
Honey bee toxicity	-	0.8440	84.40%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9736	97.36%

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	95.73%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.07%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.48%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.52%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.48%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.54%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.13%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.55%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	82.44%	94.75%
CHEMBL2581	P07339	Cathepsin D	82.28%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.20%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	81.16%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	80.70%	90.17%

Plants that contains it

• Isodon eriocalyx

Cross-Links

• PubChem: 5250498
• LOTUS: LTS0251205
• wikiData: Q104989605