2,2,4a,6a,6a,9,9,14a-Octamethyl-1,5,6,8,8a,10,11,12,12a,13,14,14b-dodecahydropicene-1,11-diol

Details

• Internal ID: aadebda3-52aa-4592-b0e5-a6c9dc10e04a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: 2,2,4a,6a,6a,9,9,14a-octamethyl-1,5,6,8,8a,10,11,12,12a,13,14,14b-dodecahydropicene-1,11-diol
• SMILES (Canonical): CC1(CC(CC2C1CC=C3C2(CCC4(C3(CCC5(C4C(C(C=C5)(C)C)O)C)C)C)C)O)C
• SMILES (Isomeric): CC1(CC(CC2C1CC=C3C2(CCC4(C3(CCC5(C4C(C(C=C5)(C)C)O)C)C)C)C)O)C
• InChI: InChI=1S/C30H48O2/c1-25(2)11-12-27(5)13-15-29(7)22-10-9-20-21(17-19(31)18-26(20,3)4)28(22,6)14-16-30(29,8)23(27)24(25)32/h10-12,19-21,23-24,31-32H,9,13-18H2,1-8H3
• InChI Key: HIOAMWZPAPPRHA-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): 40.50 Ų
• XlogP: 7.80
• Atomic LogP (AlogP): 6.92
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.5098	50.98%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5546	55.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8878	88.78%
OATP1B3 inhibitior	+	0.9847	98.47%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.8491	84.91%
P-glycoprotein inhibitior	-	0.6382	63.82%
P-glycoprotein substrate	-	0.6069	60.69%
CYP3A4 substrate	+	0.6767	67.67%
CYP2C9 substrate	-	0.6131	61.31%
CYP2D6 substrate	-	0.7305	73.05%
CYP3A4 inhibition	-	0.8421	84.21%
CYP2C9 inhibition	-	0.9012	90.12%
CYP2C19 inhibition	-	0.7649	76.49%
CYP2D6 inhibition	-	0.9285	92.85%
CYP1A2 inhibition	-	0.7987	79.87%
CYP2C8 inhibition	+	0.5938	59.38%
CYP inhibitory promiscuity	-	0.7109	71.09%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5779	57.79%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9504	95.04%
Skin irritation	+	0.5764	57.64%
Skin corrosion	-	0.9634	96.34%
Ames mutagenesis	-	0.5070	50.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7155	71.55%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	+	0.6059	60.59%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.5968	59.68%
Acute Oral Toxicity (c)	III	0.8607	86.07%
Estrogen receptor binding	+	0.8369	83.69%
Androgen receptor binding	+	0.7452	74.52%
Thyroid receptor binding	+	0.7762	77.62%
Glucocorticoid receptor binding	+	0.7907	79.07%
Aromatase binding	+	0.7207	72.07%
PPAR gamma	+	0.5792	57.92%
Honey bee toxicity	-	0.8032	80.32%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9815	98.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.61%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.80%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.29%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.55%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.52%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	86.68%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.20%	89.00%

Plants that contains it

• Euonymus hamiltonianus

Cross-Links

• PubChem: 162949822
• LOTUS: LTS0157320
• wikiData: Q105028933