Botryopimarene A

Details

• Internal ID: a4c143cf-3fc1-45fc-8a67-b2ffb5ae08fe
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (2S,4aS,7R,8aS,9S,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-2,9-diol
• InChI: InChI=1S/C20H34O4/c1-18(2)15-9-14(22)12-10-19(3,17(24)11-21)7-5-13(12)20(15,4)8-6-16(18)23/h5,12,14-17,21-24H,6-11H2,1-4H3/t12-,14-,15-,16-,17+,19+,20+/m0/s1
• InChI Key: AGLNNHMUZJAUFJ-PUSYYGFVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₄
• Molecular Weight: 338.50 g/mol
• Exact Mass: 338.24570956 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9869	98.69%
Caco-2	+	0.4913	49.13%
Blood Brain Barrier	+	0.6135	61.35%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7972	79.72%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.9249	92.49%
OATP1B3 inhibitior	+	0.8942	89.42%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5333	53.33%
BSEP inhibitior	-	0.6485	64.85%
P-glycoprotein inhibitior	-	0.8070	80.70%
P-glycoprotein substrate	-	0.7066	70.66%
CYP3A4 substrate	+	0.5924	59.24%
CYP2C9 substrate	-	0.6197	61.97%
CYP2D6 substrate	-	0.7438	74.38%
CYP3A4 inhibition	-	0.7580	75.80%
CYP2C9 inhibition	-	0.8832	88.32%
CYP2C19 inhibition	-	0.8976	89.76%
CYP2D6 inhibition	-	0.9371	93.71%
CYP1A2 inhibition	-	0.9103	91.03%
CYP2C8 inhibition	-	0.7550	75.50%
CYP inhibitory promiscuity	-	0.8996	89.96%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7475	74.75%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.9630	96.30%
Skin irritation	-	0.5837	58.37%
Skin corrosion	-	0.9609	96.09%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6060	60.60%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6946	69.46%
skin sensitisation	-	0.7751	77.51%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.9232	92.32%
Acute Oral Toxicity (c)	III	0.7107	71.07%
Estrogen receptor binding	+	0.7511	75.11%
Androgen receptor binding	+	0.5256	52.56%
Thyroid receptor binding	+	0.7157	71.57%
Glucocorticoid receptor binding	+	0.8425	84.25%
Aromatase binding	+	0.6808	68.08%
PPAR gamma	-	0.5912	59.12%
Honey bee toxicity	-	0.8525	85.25%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9771	97.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.62%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.11%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.98%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.20%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	89.83%	97.79%
CHEMBL221	P23219	Cyclooxygenase-1	89.71%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	88.66%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.11%	85.14%
CHEMBL2581	P07339	Cathepsin D	87.07%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.17%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.72%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.25%	94.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.65%	95.89%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.42%	90.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.21%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682831
• LOTUS: LTS0202393
• wikiData: Q104911877