13beta-Methyl-13-vinylpodocarpa-7-ene-1beta,19-diol

Details

• Internal ID: 26f24f84-d96a-4bb0-b68b-9b6be46e2ec6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1S,4R,4aR,4bS,7S,10aS)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-4-ol
• InChI: InChI=1S/C20H32O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(3,13-21)11-9-17(22)20(15,16)4/h5-6,15-17,21-22H,1,7-13H2,2-4H3/t15-,16-,17+,18-,19+,20+/m0/s1
• InChI Key: UHNMVCWNKMIXPZ-AXGBLAMUSA-N
• Popularity: 2 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: 4.00
• Atomic LogP (AlogP): 4.08
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 13beta-Methyl-13-vinylpodocarpa-7-ene-1beta,19-diol
• 7,15-Isopimaradiene-1,19-diol
• AKOS040735963
• (1S,4R,4aR,4bS,7S,10aS)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-4-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.6784	67.84%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4980	49.80%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.8917	89.17%
OATP1B3 inhibitior	+	0.9644	96.44%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5385	53.85%
BSEP inhibitior	+	0.5767	57.67%
P-glycoprotein inhibitior	-	0.9070	90.70%
P-glycoprotein substrate	-	0.7940	79.40%
CYP3A4 substrate	+	0.6002	60.02%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7222	72.22%
CYP3A4 inhibition	-	0.6448	64.48%
CYP2C9 inhibition	-	0.8738	87.38%
CYP2C19 inhibition	-	0.7935	79.35%
CYP2D6 inhibition	-	0.9084	90.84%
CYP1A2 inhibition	-	0.8391	83.91%
CYP2C8 inhibition	-	0.6680	66.80%
CYP inhibitory promiscuity	-	0.7542	75.42%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6495	64.95%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.9325	93.25%
Skin irritation	-	0.6288	62.88%
Skin corrosion	-	0.9632	96.32%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7263	72.63%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5851	58.51%
skin sensitisation	-	0.7056	70.56%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6586	65.86%
Acute Oral Toxicity (c)	III	0.8277	82.77%
Estrogen receptor binding	+	0.6172	61.72%
Androgen receptor binding	+	0.6270	62.70%
Thyroid receptor binding	+	0.6419	64.19%
Glucocorticoid receptor binding	+	0.6732	67.32%
Aromatase binding	-	0.5652	56.52%
PPAR gamma	-	0.6491	64.91%
Honey bee toxicity	-	0.8775	87.75%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9786	97.86%

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	96.38%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.37%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	91.82%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.45%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.03%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.78%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.49%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.58%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.30%	95.89%
CHEMBL1871	P10275	Androgen Receptor	85.21%	96.43%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	83.63%	85.49%
CHEMBL1977	P11473	Vitamin D receptor	83.29%	99.43%
CHEMBL1937	Q92769	Histone deacetylase 2	81.86%	94.75%

Plants that contains it

• Premna serratifolia

Cross-Links

• PubChem: 56970840
• LOTUS: LTS0150835
• wikiData: Q105272983