7-Ethenyl-1,1,4a,7,10a-pentamethyl-3,4,4b,5,9,10-hexahydrophenanthrene-2,6-dione

Details

• Internal ID: 56f210a2-66f8-41c1-b740-4ee1c40f60a5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: 7-ethenyl-1,1,4a,7,10a-pentamethyl-3,4,4b,5,9,10-hexahydrophenanthrene-2,6-dione
• InChI: InChI=1S/C21H30O2/c1-7-19(4)13-14-8-11-21(6)18(2,3)16(22)9-10-20(21,5)15(14)12-17(19)23/h7,13,15H,1,8-12H2,2-6H3
• InChI Key: GIDMTFDQSRGTMD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₂
• Molecular Weight: 314.50 g/mol
• Exact Mass: 314.224580195 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.89
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.7322	73.22%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7254	72.54%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.8812	88.12%
OATP1B3 inhibitior	+	0.8642	86.42%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.6016	60.16%
P-glycoprotein inhibitior	-	0.7532	75.32%
P-glycoprotein substrate	-	0.8665	86.65%
CYP3A4 substrate	+	0.5761	57.61%
CYP2C9 substrate	-	0.8039	80.39%
CYP2D6 substrate	-	0.7758	77.58%
CYP3A4 inhibition	-	0.7990	79.90%
CYP2C9 inhibition	-	0.8059	80.59%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.9425	94.25%
CYP1A2 inhibition	-	0.8544	85.44%
CYP2C8 inhibition	-	0.7136	71.36%
CYP inhibitory promiscuity	-	0.8379	83.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5278	52.78%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.9404	94.04%
Skin irritation	+	0.5097	50.97%
Skin corrosion	-	0.9697	96.97%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7616	76.16%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.8024	80.24%
skin sensitisation	+	0.7309	73.09%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.5229	52.29%
Acute Oral Toxicity (c)	III	0.8173	81.73%
Estrogen receptor binding	-	0.5645	56.45%
Androgen receptor binding	+	0.7094	70.94%
Thyroid receptor binding	+	0.6646	66.46%
Glucocorticoid receptor binding	-	0.5427	54.27%
Aromatase binding	+	0.5736	57.36%
PPAR gamma	+	0.5634	56.34%
Honey bee toxicity	-	0.6351	63.51%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9965	99.65%

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	93.41%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	90.98%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.19%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.57%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	88.18%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.80%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.76%	82.69%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.14%	85.30%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.71%	86.33%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	83.50%	80.96%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.60%	99.23%
CHEMBL1902	P62942	FK506-binding protein 1A	80.60%	97.05%

Plants that contains it

• Croton lachnostachyus

Cross-Links

• PubChem: 163011395
• LOTUS: LTS0039317
• wikiData: Q104667617