(2S,3S)-2-[3,5-dimethyl-2-methylidene-6-[[(2S,3S)-3-(4-methylphenyl)oxiran-2-yl]methyl]hept-6-enyl]-3-(4-methylphenyl)oxirane

Details

• Internal ID: 74da1339-9544-44b5-97d3-4868e5a52da2
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Toluenes
• IUPAC Name: (2S,3S)-2-[3,5-dimethyl-2-methylidene-6-[[(2S,3S)-3-(4-methylphenyl)oxiran-2-yl]methyl]hept-6-enyl]-3-(4-methylphenyl)oxirane
• SMILES (Canonical): CC1=CC=C(C=C1)C2C(O2)CC(=C)C(C)CC(C)C(=C)CC3C(O3)C4=CC=C(C=C4)C
• SMILES (Isomeric): CC1=CC=C(C=C1)[C@H]2[C@@H](O2)CC(=C)C(C)CC(C)C(=C)C[C@H]3[C@@H](O3)C4=CC=C(C=C4)C
• InChI: InChI=1S/C29H36O2/c1-18-7-11-24(12-8-18)28-26(30-28)16-22(5)20(3)15-21(4)23(6)17-27-29(31-27)25-13-9-19(2)10-14-25/h7-14,20-21,26-29H,5-6,15-17H2,1-4H3/t20?,21?,26-,27-,28-,29-/m0/s1
• InChI Key: CTHDLZOITPXSJS-IZPZBTDASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₆O₂
• Molecular Weight: 416.60 g/mol
• Exact Mass: 416.271530387 g/mol
• Topological Polar Surface Area (TPSA): 25.10 Ų
• XlogP: 7.80
• Atomic LogP (AlogP): 7.44
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	-	0.6183	61.83%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5237	52.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8562	85.62%
OATP1B3 inhibitior	+	0.9338	93.38%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6630	66.30%
P-glycoprotein inhibitior	+	0.8071	80.71%
P-glycoprotein substrate	-	0.8952	89.52%
CYP3A4 substrate	-	0.5928	59.28%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.6907	69.07%
CYP3A4 inhibition	+	0.5342	53.42%
CYP2C9 inhibition	-	0.6565	65.65%
CYP2C19 inhibition	+	0.6207	62.07%
CYP2D6 inhibition	-	0.9067	90.67%
CYP1A2 inhibition	+	0.5296	52.96%
CYP2C8 inhibition	-	0.8915	89.15%
CYP inhibitory promiscuity	+	0.8541	85.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6452	64.52%
Carcinogenicity (trinary)	Non-required	0.4993	49.93%
Eye corrosion	-	0.9735	97.35%
Eye irritation	-	0.8885	88.85%
Skin irritation	-	0.6623	66.23%
Skin corrosion	-	0.9602	96.02%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8820	88.20%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.5279	52.79%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.5229	52.29%
Acute Oral Toxicity (c)	III	0.7255	72.55%
Estrogen receptor binding	+	0.6456	64.56%
Androgen receptor binding	+	0.6917	69.17%
Thyroid receptor binding	+	0.6305	63.05%
Glucocorticoid receptor binding	+	0.6701	67.01%
Aromatase binding	+	0.5217	52.17%
PPAR gamma	+	0.5540	55.40%
Honey bee toxicity	-	0.9567	95.67%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9969	99.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.27%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.26%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.09%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.30%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	93.29%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.85%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.94%	93.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.50%	89.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.18%	97.25%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.84%	90.24%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.49%	90.93%

Plants that contains it

• Machilus zuihoensis

Cross-Links

• PubChem: 11395937
• NPASS: NPC63378