1,2,6,6,10,17,17,20-Octamethyl-22-oxahexacyclo[12.9.0.02,11.05,10.015,20.021,23]tricos-13-en-7-ol

Details

• Internal ID: 65de19af-0fa0-4a3e-85f9-af9c36dd2920
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 1,2,6,6,10,17,17,20-octamethyl-22-oxahexacyclo[12.9.0.02,11.05,10.015,20.021,23]tricos-13-en-7-ol
• SMILES (Canonical): CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(C6C2O6)C)C)(C)C)O)C)C)C
• SMILES (Isomeric): CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(C6C2O6)C)C)(C)C)O)C)C)C
• InChI: InChI=1S/C30H48O2/c1-25(2)15-16-27(5)19(17-25)18-9-10-21-28(6)13-12-22(31)26(3,4)20(28)11-14-29(21,7)30(18,8)24-23(27)32-24/h9,19-24,31H,10-17H2,1-8H3
• InChI Key: JMDOPYKOMRTNRE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₂
• Molecular Weight: 440.70 g/mol
• Exact Mass: 440.365430770 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 7.60
• Atomic LogP (AlogP): 7.16
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.5993	59.93%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5452	54.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9071	90.71%
OATP1B3 inhibitior	+	0.9763	97.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.7183	71.83%
P-glycoprotein inhibitior	-	0.7135	71.35%
P-glycoprotein substrate	-	0.8586	85.86%
CYP3A4 substrate	+	0.6571	65.71%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.7319	73.19%
CYP3A4 inhibition	-	0.7805	78.05%
CYP2C9 inhibition	-	0.6344	63.44%
CYP2C19 inhibition	+	0.5081	50.81%
CYP2D6 inhibition	-	0.9196	91.96%
CYP1A2 inhibition	-	0.6059	60.59%
CYP2C8 inhibition	-	0.7296	72.96%
CYP inhibitory promiscuity	-	0.8270	82.70%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5904	59.04%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.9297	92.97%
Skin irritation	-	0.5546	55.46%
Skin corrosion	-	0.9386	93.86%
Ames mutagenesis	-	0.8037	80.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6711	67.11%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.5610	56.10%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7448	74.48%
Acute Oral Toxicity (c)	III	0.7439	74.39%
Estrogen receptor binding	+	0.8052	80.52%
Androgen receptor binding	+	0.6678	66.78%
Thyroid receptor binding	+	0.6585	65.85%
Glucocorticoid receptor binding	+	0.8111	81.11%
Aromatase binding	+	0.7146	71.46%
PPAR gamma	+	0.5815	58.15%
Honey bee toxicity	-	0.8821	88.21%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9703	97.03%

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	95.88%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.52%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.81%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	89.44%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.38%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	87.73%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.22%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.63%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.93%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.43%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.72%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.20%	89.00%

Plants that contains it

• Derris laxiflora

Cross-Links

• PubChem: 162920508
• LOTUS: LTS0036174
• wikiData: Q105131286