Botrysphin A

Details

• Internal ID: d41f9589-7e58-4674-8ca0-d2aab532d349
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1S,2R,4bS,7S,8aR)-2-ethenyl-1,7-dihydroxy-2,4b,8,8-tetramethyl-1,3,5,6,7,8a,9,10-octahydrophenanthren-4-one
• InChI: InChI=1S/C20H30O3/c1-6-19(4)11-13(21)16-12(17(19)23)7-8-14-18(2,3)15(22)9-10-20(14,16)5/h6,14-15,17,22-23H,1,7-11H2,2-5H3/t14-,15-,17+,19-,20-/m0/s1
• InChI Key: WRCBUXMBCDBTPF-QHOFPYNOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.41
• H-Bond Acceptor: 3
• 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	+	1.0000	100.00%
Caco-2	+	0.6782	67.82%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8180	81.80%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.9378	93.78%
OATP1B3 inhibitior	+	0.9217	92.17%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6500	65.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.8091	80.91%
P-glycoprotein substrate	-	0.9294	92.94%
CYP3A4 substrate	+	0.6174	61.74%
CYP2C9 substrate	-	0.7411	74.11%
CYP2D6 substrate	-	0.8673	86.73%
CYP3A4 inhibition	-	0.7519	75.19%
CYP2C9 inhibition	-	0.8668	86.68%
CYP2C19 inhibition	-	0.8360	83.60%
CYP2D6 inhibition	-	0.9420	94.20%
CYP1A2 inhibition	-	0.9069	90.69%
CYP2C8 inhibition	-	0.8193	81.93%
CYP inhibitory promiscuity	-	0.8565	85.65%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5912	59.12%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.8782	87.82%
Skin irritation	+	0.5695	56.95%
Skin corrosion	-	0.9591	95.91%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4892	48.92%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5926	59.26%
skin sensitisation	+	0.5285	52.85%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.5634	56.34%
Acute Oral Toxicity (c)	III	0.8117	81.17%
Estrogen receptor binding	+	0.5702	57.02%
Androgen receptor binding	+	0.5395	53.95%
Thyroid receptor binding	+	0.6827	68.27%
Glucocorticoid receptor binding	+	0.6662	66.62%
Aromatase binding	+	0.5502	55.02%
PPAR gamma	-	0.5233	52.33%
Honey bee toxicity	-	0.7959	79.59%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9963	99.63%

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	91.93%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.99%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	89.50%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.39%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.64%	98.95%
CHEMBL1902	P62942	FK506-binding protein 1A	86.45%	97.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.59%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	84.18%	94.75%
CHEMBL1951	P21397	Monoamine oxidase A	83.27%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.27%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.26%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.25%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.93%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.74%	95.89%
CHEMBL1977	P11473	Vitamin D receptor	80.27%	99.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.19%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132487894
• LOTUS: LTS0000690
• wikiData: Q105311152