4,5,11,15,15,19,20-Heptamethyl-24-oxahexacyclo[12.8.2.01,6.07,20.010,19.011,16]tetracos-7-en-23-one

Details

• Internal ID: 46aa5b83-600c-496a-ad63-4c8667e51ae4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 4,5,11,15,15,19,20-heptamethyl-24-oxahexacyclo[12.8.2.01,6.07,20.010,19.011,16]tetracos-7-en-23-one
• SMILES (Canonical): CC1CCC23CCC4(C(=CCC5C4(CCC6C5(CCC(C6(C)C)OC2=O)C)C)C3C1C)C
• SMILES (Isomeric): CC1CCC23CCC4(C(=CCC5C4(CCC6C5(CCC(C6(C)C)OC2=O)C)C)C3C1C)C
• InChI: InChI=1S/C30H46O2/c1-18-10-15-30-17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(32-25(30)31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24H,9-17H2,1-7H3
• InChI Key: VYZWWQXICOFCOH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₂
• Molecular Weight: 438.70 g/mol
• Exact Mass: 438.349780706 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 8.10
• Atomic LogP (AlogP): 7.57
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.7504	75.04%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5583	55.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8883	88.83%
OATP1B3 inhibitior	+	0.9699	96.99%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.6731	67.31%
P-glycoprotein inhibitior	-	0.5109	51.09%
P-glycoprotein substrate	-	0.8010	80.10%
CYP3A4 substrate	+	0.6929	69.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8018	80.18%
CYP3A4 inhibition	-	0.7765	77.65%
CYP2C9 inhibition	-	0.8997	89.97%
CYP2C19 inhibition	+	0.6428	64.28%
CYP2D6 inhibition	-	0.9454	94.54%
CYP1A2 inhibition	-	0.6811	68.11%
CYP2C8 inhibition	-	0.5690	56.90%
CYP inhibitory promiscuity	-	0.8714	87.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5362	53.62%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9349	93.49%
Skin irritation	+	0.5213	52.13%
Skin corrosion	-	0.9685	96.85%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6860	68.60%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	+	0.6526	65.26%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6889	68.89%
Acute Oral Toxicity (c)	III	0.8256	82.56%
Estrogen receptor binding	+	0.8854	88.54%
Androgen receptor binding	+	0.7358	73.58%
Thyroid receptor binding	+	0.7197	71.97%
Glucocorticoid receptor binding	+	0.8669	86.69%
Aromatase binding	+	0.6580	65.80%
PPAR gamma	+	0.7311	73.11%
Honey bee toxicity	-	0.8223	82.23%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9913	99.13%

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	91.73%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.26%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.08%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.71%	100.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.95%	85.30%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.81%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.99%	96.21%
CHEMBL2581	P07339	Cathepsin D	83.91%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.11%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.62%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.53%	96.09%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.43%	85.11%

Plants that contains it

• Eucalyptus camaldulensis

Cross-Links

• PubChem: 77212461
• LOTUS: LTS0256985
• wikiData: Q105299581