11-Hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one

Details

• Internal ID: 025ad6ad-3e9e-4d47-aa41-f5422264325c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one
• SMILES (Canonical): CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)(C)CO)O
• SMILES (Isomeric): CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)(C)CO)O
• InChI: InChI=1S/C30H46O4/c1-25-15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(16-25)34-24(25)33/h7,19-23,31-32H,8-17H2,1-6H3
• InChI Key: AXIVEZBRJDDWRQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₄
• Molecular Weight: 470.70 g/mol
• Exact Mass: 470.33960994 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 5.66
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9807	98.07%
Caco-2	-	0.5498	54.98%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7071	70.71%
OATP2B1 inhibitior	-	0.7138	71.38%
OATP1B1 inhibitior	+	0.8911	89.11%
OATP1B3 inhibitior	+	0.9404	94.04%
MATE1 inhibitior	-	0.8612	86.12%
OCT2 inhibitior	+	0.5289	52.89%
BSEP inhibitior	+	0.8978	89.78%
P-glycoprotein inhibitior	-	0.6428	64.28%
P-glycoprotein substrate	-	0.7072	70.72%
CYP3A4 substrate	+	0.6854	68.54%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.8073	80.73%
CYP3A4 inhibition	-	0.7159	71.59%
CYP2C9 inhibition	-	0.8482	84.82%
CYP2C19 inhibition	-	0.9013	90.13%
CYP2D6 inhibition	-	0.9436	94.36%
CYP1A2 inhibition	-	0.8481	84.81%
CYP2C8 inhibition	-	0.6399	63.99%
CYP inhibitory promiscuity	-	0.8497	84.97%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5437	54.37%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9398	93.98%
Skin irritation	+	0.5861	58.61%
Skin corrosion	-	0.9396	93.96%
Ames mutagenesis	-	0.7870	78.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3843	38.43%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.9043	90.43%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.7112	71.12%
Acute Oral Toxicity (c)	III	0.6292	62.92%
Estrogen receptor binding	+	0.7465	74.65%
Androgen receptor binding	+	0.7184	71.84%
Thyroid receptor binding	+	0.6391	63.91%
Glucocorticoid receptor binding	+	0.8283	82.83%
Aromatase binding	+	0.7459	74.59%
PPAR gamma	+	0.6465	64.65%
Honey bee toxicity	-	0.8634	86.34%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9804	98.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	93.69%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.67%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.80%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.80%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.28%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.65%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.56%	82.69%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.39%	93.00%

Plants that contains it

• Oxytropis falcata

Cross-Links

• PubChem: 162948673
• LOTUS: LTS0188154
• wikiData: Q104920588