4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8a-diol

Details

• Internal ID: 4f542d2c-c57f-47e9-bf69-eb92ea51cd6f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8a-diol
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)O
• SMILES (Isomeric): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)O
• InChI: InChI=1S/C29H48O2/c1-18-10-15-29(31)17-16-27(6)20(24(29)19(18)2)8-9-22-26(5)13-12-23(30)25(3,4)21(26)11-14-28(22,27)7/h8,18-19,21-24,30-31H,9-17H2,1-7H3
• InChI Key: OHURLQYFJBUGGV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₈O₂
• Molecular Weight: 428.70 g/mol
• Exact Mass: 428.365430770 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 6.75
• 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	+	1.0000	100.00%
Caco-2	+	0.6336	63.36%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6471	64.71%
OATP2B1 inhibitior	-	0.7222	72.22%
OATP1B1 inhibitior	+	0.9405	94.05%
OATP1B3 inhibitior	+	0.9785	97.85%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.7804	78.04%
P-glycoprotein inhibitior	-	0.8497	84.97%
P-glycoprotein substrate	-	0.8238	82.38%
CYP3A4 substrate	+	0.6667	66.67%
CYP2C9 substrate	-	0.5796	57.96%
CYP2D6 substrate	-	0.7476	74.76%
CYP3A4 inhibition	-	0.8447	84.47%
CYP2C9 inhibition	-	0.8956	89.56%
CYP2C19 inhibition	-	0.7488	74.88%
CYP2D6 inhibition	-	0.9329	93.29%
CYP1A2 inhibition	-	0.8284	82.84%
CYP2C8 inhibition	-	0.5986	59.86%
CYP inhibitory promiscuity	-	0.7366	73.66%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5728	57.28%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9624	96.24%
Skin irritation	+	0.5288	52.88%
Skin corrosion	-	0.9638	96.38%
Ames mutagenesis	-	0.8293	82.93%
Human Ether-a-go-go-Related Gene inhibition	+	0.6589	65.89%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5885	58.85%
skin sensitisation	+	0.6026	60.26%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8743	87.43%
Acute Oral Toxicity (c)	III	0.8426	84.26%
Estrogen receptor binding	+	0.7690	76.90%
Androgen receptor binding	+	0.7252	72.52%
Thyroid receptor binding	+	0.6492	64.92%
Glucocorticoid receptor binding	+	0.8147	81.47%
Aromatase binding	+	0.6731	67.31%
PPAR gamma	-	0.5103	51.03%
Honey bee toxicity	-	0.8682	86.82%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9849	98.49%

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	92.99%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.17%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	90.06%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.01%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.36%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.27%	97.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.67%	85.30%
CHEMBL2581	P07339	Cathepsin D	85.04%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.02%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	84.70%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.79%	97.25%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.16%	93.99%

Plants that contains it

• Nerium oleander

Cross-Links

• PubChem: 72807564
• LOTUS: LTS0150295
• wikiData: Q105192302