(3R,3aR,3bR,5aR,6S,8aR,8bR,10aR)-6-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1,1,3a,8a,8b-pentamethyl-2-oxo-3b,4,5,5a,6,7,8,9,10,10a-decahydro-3H-indeno[6,7-e]indene-3-carbaldehyde

Details

• Internal ID: 002c1c88-cb4e-4872-b8ef-54f0cf2a586f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (3R,3aR,3bR,5aR,6S,8aR,8bR,10aR)-6-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1,1,3a,8a,8b-pentamethyl-2-oxo-3b,4,5,5a,6,7,8,9,10,10a-decahydro-3H-indeno[6,7-e]indene-3-carbaldehyde
• SMILES (Canonical): CC1(C2CCC3(C(C2(C(C1=O)C=O)C)CCC4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)C)C
• SMILES (Isomeric): C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3([C@@H](C(=O)C4(C)C)C=O)C)C)[C@]5(CC[C@H](O5)C(C)(C)O)C
• InChI: InChI=1S/C30H48O4/c1-25(2)21-12-15-28(6)22(30(21,8)20(17-31)24(25)32)10-9-18-19(11-14-27(18,28)5)29(7)16-13-23(34-29)26(3,4)33/h17-23,33H,9-16H2,1-8H3/t18-,19+,20-,21+,22+,23+,27-,28-,29-,30+/m1/s1
• InChI Key: XUBCPPZSYPOGOB-FJIAHDQCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₄
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.35526001 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 5.98
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9878	98.78%
Caco-2	-	0.6241	62.41%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8225	82.25%
OATP2B1 inhibitior	-	0.7184	71.84%
OATP1B1 inhibitior	+	0.8568	85.68%
OATP1B3 inhibitior	+	0.8785	87.85%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6358	63.58%
BSEP inhibitior	+	0.7395	73.95%
P-glycoprotein inhibitior	-	0.4310	43.10%
P-glycoprotein substrate	-	0.7301	73.01%
CYP3A4 substrate	+	0.6982	69.82%
CYP2C9 substrate	-	0.8202	82.02%
CYP2D6 substrate	-	0.8082	80.82%
CYP3A4 inhibition	-	0.7510	75.10%
CYP2C9 inhibition	-	0.7946	79.46%
CYP2C19 inhibition	-	0.7806	78.06%
CYP2D6 inhibition	-	0.9669	96.69%
CYP1A2 inhibition	-	0.7854	78.54%
CYP2C8 inhibition	+	0.4757	47.57%
CYP inhibitory promiscuity	-	0.9553	95.53%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6051	60.51%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9393	93.93%
Skin irritation	-	0.5643	56.43%
Skin corrosion	-	0.8458	84.58%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6835	68.35%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5768	57.68%
skin sensitisation	-	0.8565	85.65%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.7032	70.32%
Acute Oral Toxicity (c)	III	0.4289	42.89%
Estrogen receptor binding	+	0.7482	74.82%
Androgen receptor binding	+	0.7386	73.86%
Thyroid receptor binding	+	0.6219	62.19%
Glucocorticoid receptor binding	+	0.7014	70.14%
Aromatase binding	+	0.7022	70.22%
PPAR gamma	+	0.6373	63.73%
Honey bee toxicity	-	0.8196	81.96%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9786	97.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.52%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.50%	95.56%
CHEMBL1871	P10275	Androgen Receptor	91.68%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.64%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.77%	97.25%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.85%	93.04%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.87%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.58%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.42%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.76%	86.33%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.77%	85.30%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.01%	89.00%
CHEMBL2581	P07339	Cathepsin D	83.70%	98.95%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.44%	90.93%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.36%	89.34%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.01%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.85%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.38%	93.00%
CHEMBL3714531	Q6P988	Palmitoleoyl-protein carboxylesterase NOTUM	81.06%	97.14%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.63%	97.33%

Plants that contains it

• Aglaia silvestris

Cross-Links

• PubChem: 163083423
• LOTUS: LTS0233098
• wikiData: Q105342071