(1S,4aR,6aR,6aS,6bR,8R,8aR,9S,10R,11R,12aR,14bS)-1,8,10,11-tetrahydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: b253043c-243a-4c98-962d-17a6a869fc2c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1S,4aR,6aR,6aS,6bR,8R,8aR,9S,10R,11R,12aR,14bS)-1,8,10,11-tetrahydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• InChI: InChI=1S/C30H48O7/c1-25(2)9-11-30(24(36)37)12-10-28(5)16(20(30)23(25)35)7-8-19-26(3)13-18(33)22(34)27(4,15-31)21(26)17(32)14-29(19,28)6/h7,17-23,31-35H,8-15H2,1-6H3,(H,36,37)/t17-,18-,19-,20-,21-,22+,23+,26-,27-,28-,29-,30+/m1/s1
• InChI Key: LAWNQNSEWSQLCF-OMMBSSAJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₇
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.34000387 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.12
• H-Bond Acceptor: 6
• H-Bond Donor: 6
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9687	96.87%
Caco-2	-	0.6967	69.67%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8659	86.59%
OATP2B1 inhibitior	-	0.5723	57.23%
OATP1B1 inhibitior	+	0.9059	90.59%
OATP1B3 inhibitior	-	0.6510	65.10%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6199	61.99%
BSEP inhibitior	-	0.4880	48.80%
P-glycoprotein inhibitior	-	0.7185	71.85%
P-glycoprotein substrate	-	0.6432	64.32%
CYP3A4 substrate	+	0.6460	64.60%
CYP2C9 substrate	-	0.8196	81.96%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.9038	90.38%
CYP2C9 inhibition	-	0.8439	84.39%
CYP2C19 inhibition	-	0.9006	90.06%
CYP2D6 inhibition	-	0.9447	94.47%
CYP1A2 inhibition	-	0.9008	90.08%
CYP2C8 inhibition	-	0.5737	57.37%
CYP inhibitory promiscuity	-	0.9508	95.08%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7238	72.38%
Eye corrosion	-	0.9930	99.30%
Eye irritation	-	0.9267	92.67%
Skin irritation	-	0.5137	51.37%
Skin corrosion	-	0.9578	95.78%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4396	43.96%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6835	68.35%
skin sensitisation	-	0.8540	85.40%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.7086	70.86%
Acute Oral Toxicity (c)	III	0.8032	80.32%
Estrogen receptor binding	+	0.6965	69.65%
Androgen receptor binding	+	0.7320	73.20%
Thyroid receptor binding	+	0.5432	54.32%
Glucocorticoid receptor binding	+	0.6967	69.67%
Aromatase binding	+	0.6715	67.15%
PPAR gamma	+	0.5680	56.80%
Honey bee toxicity	-	0.8852	88.52%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9863	98.63%

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	94.98%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.22%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.97%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.67%	97.09%
CHEMBL2581	P07339	Cathepsin D	84.21%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.25%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	81.76%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.06%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.24%	97.25%

Plants that contains it

• Combretum nigricans

Cross-Links

• PubChem: 101688820
• LOTUS: LTS0087106
• wikiData: Q105149032