(10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl) formate

Details

• Internal ID: 9f8bf4a2-3770-4bc6-8fd5-8226e2707a9d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl) formate
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)OC=O
• SMILES (Isomeric): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)OC=O
• InChI: InChI=1S/C30H48O3/c1-19-10-15-30(33-18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,18-20,22-25,32H,9-17H2,1-7H3
• InChI Key: PVFLFWDDTSZLLR-UHFFFAOYSA-N
• Popularity: 0 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): 46.50 Ų
• XlogP: 7.40
• Atomic LogP (AlogP): 6.93
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

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	+	0.5208	52.08%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8806	88.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9009	90.09%
OATP1B3 inhibitior	+	0.9595	95.95%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9460	94.60%
P-glycoprotein inhibitior	-	0.6409	64.09%
P-glycoprotein substrate	-	0.8504	85.04%
CYP3A4 substrate	+	0.6903	69.03%
CYP2C9 substrate	-	0.6346	63.46%
CYP2D6 substrate	-	0.7958	79.58%
CYP3A4 inhibition	-	0.8544	85.44%
CYP2C9 inhibition	-	0.7612	76.12%
CYP2C19 inhibition	-	0.6849	68.49%
CYP2D6 inhibition	-	0.9450	94.50%
CYP1A2 inhibition	-	0.8703	87.03%
CYP2C8 inhibition	+	0.4692	46.92%
CYP inhibitory promiscuity	-	0.9027	90.27%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9843	98.43%
Carcinogenicity (trinary)	Non-required	0.5572	55.72%
Eye corrosion	-	0.9936	99.36%
Eye irritation	-	0.9587	95.87%
Skin irritation	+	0.6277	62.77%
Skin corrosion	-	0.9678	96.78%
Ames mutagenesis	-	0.7577	75.77%
Human Ether-a-go-go-Related Gene inhibition	+	0.7787	77.87%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5709	57.09%
skin sensitisation	+	0.4932	49.32%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7273	72.73%
Acute Oral Toxicity (c)	III	0.8106	81.06%
Estrogen receptor binding	+	0.7692	76.92%
Androgen receptor binding	+	0.7132	71.32%
Thyroid receptor binding	+	0.6407	64.07%
Glucocorticoid receptor binding	+	0.8383	83.83%
Aromatase binding	+	0.7081	70.81%
PPAR gamma	-	0.5205	52.05%
Honey bee toxicity	-	0.7735	77.35%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6145	61.45%
Fish aquatic toxicity	+	0.9959	99.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.11%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.02%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.66%	95.56%
CHEMBL3837	P07711	Cathepsin L	89.07%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.18%	100.00%
CHEMBL2581	P07339	Cathepsin D	87.94%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.35%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.98%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	82.84%	90.17%
CHEMBL1871	P10275	Androgen Receptor	81.88%	96.43%
CHEMBL4072	P07858	Cathepsin B	80.62%	93.67%

Plants that contains it

• Eucalyptus cladocalyx

Cross-Links

• PubChem: 58097223
• LOTUS: LTS0063535
• wikiData: Q105215428