(Z)-6-[(11bS)-4,4,6b,11b-tetramethyl-10-methylidene-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid

Details

• Internal ID: e664f1de-0268-4fd8-b6cb-45bee308c60b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (Z)-6-[(11bS)-4,4,6b,11b-tetramethyl-10-methylidene-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid
• InChI: InChI=1S/C30H44O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-29(6)22-11-12-25-28(4,5)26(31)14-16-30(25,7)24(22)17-23(29)20(21)3/h10,18,21,23,25H,3,8-9,11-17H2,1-2,4-7H3,(H,32,33)/b19-10-/t18?,21?,23?,25?,29?,30-/m1/s1
• InChI Key: KXZSCUWAMZKCDF-ACDXAEDDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₃
• Molecular Weight: 452.70 g/mol
• Exact Mass: 452.32904526 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 7.53
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	-	0.5508	55.08%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8189	81.89%
OATP2B1 inhibitior	-	0.7193	71.93%
OATP1B1 inhibitior	+	0.7736	77.36%
OATP1B3 inhibitior	-	0.3977	39.77%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.9246	92.46%
P-glycoprotein inhibitior	+	0.6447	64.47%
P-glycoprotein substrate	-	0.6684	66.84%
CYP3A4 substrate	+	0.6493	64.93%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.9114	91.14%
CYP3A4 inhibition	-	0.7888	78.88%
CYP2C9 inhibition	-	0.8871	88.71%
CYP2C19 inhibition	-	0.8514	85.14%
CYP2D6 inhibition	-	0.9515	95.15%
CYP1A2 inhibition	-	0.8568	85.68%
CYP2C8 inhibition	-	0.6992	69.92%
CYP inhibitory promiscuity	-	0.8427	84.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6356	63.56%
Eye corrosion	-	0.9943	99.43%
Eye irritation	-	0.8895	88.95%
Skin irritation	+	0.6653	66.53%
Skin corrosion	-	0.9475	94.75%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6464	64.64%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.6322	63.22%
skin sensitisation	-	0.5810	58.10%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7019	70.19%
Acute Oral Toxicity (c)	III	0.8273	82.73%
Estrogen receptor binding	+	0.6738	67.38%
Androgen receptor binding	+	0.6751	67.51%
Thyroid receptor binding	+	0.6787	67.87%
Glucocorticoid receptor binding	+	0.7949	79.49%
Aromatase binding	+	0.7130	71.30%
PPAR gamma	+	0.7376	73.76%
Honey bee toxicity	-	0.8459	84.59%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.22%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.67%	91.11%
CHEMBL1914	P06276	Butyrylcholinesterase	92.55%	95.00%
CHEMBL284	P27487	Dipeptidyl peptidase IV	92.51%	95.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.40%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.85%	94.45%
CHEMBL1902	P62942	FK506-binding protein 1A	90.64%	97.05%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	90.31%	93.04%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.92%	93.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.31%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	88.44%	91.19%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	87.00%	98.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.89%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	85.63%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.18%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.32%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.04%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.16%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.70%	90.08%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.64%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.37%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.31%	97.09%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	81.20%	96.03%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.60%	97.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.32%	90.71%

Plants that contains it

• Aconitum carmichaelii

Cross-Links

• PubChem: 5320094
• NPASS: NPC249870