6b-(Hydroxymethyl)-4,4a,6a,8a,11,11,14a-heptamethyl-1,2,4,5,6,6a,8,9,10,12,12a,13,14,14b-tetradecahydropicene-3,7-dione

Details

• Internal ID: 7120d8ff-9c8d-4a1d-8367-bc18ed650770
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 6b-(hydroxymethyl)-4,4a,6a,8a,11,11,14a-heptamethyl-1,2,4,5,6,6a,8,9,10,12,12a,13,14,14b-tetradecahydropicene-3,7-dione
• InChI: InChI=1S/C30H48O3/c1-19-20(32)8-9-21-27(19,5)11-10-22-28(21,6)14-15-29(7)23-16-25(2,3)12-13-26(23,4)17-24(33)30(22,29)18-31/h19,21-23,31H,8-18H2,1-7H3
• InChI Key: SFQIROXRVOZPDS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₃
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.36034539 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 7.50
• Atomic LogP (AlogP): 6.61
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	+	0.5956	59.56%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8433	84.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9033	90.33%
OATP1B3 inhibitior	+	0.9441	94.41%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.6119	61.19%
BSEP inhibitior	+	0.9272	92.72%
P-glycoprotein inhibitior	-	0.6467	64.67%
P-glycoprotein substrate	-	0.7034	70.34%
CYP3A4 substrate	+	0.6789	67.89%
CYP2C9 substrate	-	0.8190	81.90%
CYP2D6 substrate	-	0.7841	78.41%
CYP3A4 inhibition	-	0.7710	77.10%
CYP2C9 inhibition	-	0.6726	67.26%
CYP2C19 inhibition	-	0.8567	85.67%
CYP2D6 inhibition	-	0.9550	95.50%
CYP1A2 inhibition	-	0.7727	77.27%
CYP2C8 inhibition	-	0.7454	74.54%
CYP inhibitory promiscuity	-	0.9404	94.04%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6512	65.12%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.9354	93.54%
Skin irritation	-	0.6676	66.76%
Skin corrosion	-	0.9577	95.77%
Ames mutagenesis	-	0.6824	68.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.6436	64.36%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.7584	75.84%
skin sensitisation	-	0.7901	79.01%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.5528	55.28%
Acute Oral Toxicity (c)	III	0.6984	69.84%
Estrogen receptor binding	+	0.8036	80.36%
Androgen receptor binding	+	0.6915	69.15%
Thyroid receptor binding	+	0.6627	66.27%
Glucocorticoid receptor binding	+	0.8003	80.03%
Aromatase binding	+	0.7234	72.34%
PPAR gamma	+	0.5691	56.91%
Honey bee toxicity	-	0.8590	85.90%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9618	96.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.91%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	93.50%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.35%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.70%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.83%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.52%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.27%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.88%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.79%	92.94%
CHEMBL299	P17252	Protein kinase C alpha	85.85%	98.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.12%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.35%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.85%	99.23%

Plants that contains it

• Salacia chinensis

Cross-Links

• PubChem: 73808141
• LOTUS: LTS0163812
• wikiData: Q105251951