(4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bS)-10-hydroxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

Details

• Internal ID: 844f9b3d-1f0a-46b5-9d7a-45e59202e503
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bS)-10-hydroxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• InChI: InChI=1S/C30H47NO3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31-34)26(3,4)21(27)10-13-29(22,28)7/h8,20-22,34H,9-18H2,1-7H3,(H,32,33)/b31-23-/t20-,21-,22+,27-,28+,29+,30-/m0/s1
• InChI Key: JXAQIRMTFVLMTK-VWMLZFNCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₇NO₃
• Molecular Weight: 469.70 g/mol
• Exact Mass: 469.35559436 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 7.40
• Atomic LogP (AlogP): 7.70
• H-Bond Acceptor: 3
• 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	+	0.9865	98.65%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5352	53.52%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.7938	79.38%
OATP1B3 inhibitior	+	0.9057	90.57%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9426	94.26%
P-glycoprotein inhibitior	-	0.7377	73.77%
P-glycoprotein substrate	-	0.8099	80.99%
CYP3A4 substrate	+	0.6231	62.31%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8686	86.86%
CYP3A4 inhibition	-	0.8795	87.95%
CYP2C9 inhibition	-	0.6259	62.59%
CYP2C19 inhibition	-	0.6647	66.47%
CYP2D6 inhibition	-	0.9040	90.40%
CYP1A2 inhibition	-	0.8225	82.25%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.6447	64.47%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.5357	53.57%
Eye corrosion	-	0.9773	97.73%
Eye irritation	-	0.9128	91.28%
Skin irritation	-	0.6624	66.24%
Skin corrosion	-	0.9247	92.47%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6299	62.99%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.5892	58.92%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6283	62.83%
Acute Oral Toxicity (c)	III	0.6429	64.29%
Estrogen receptor binding	+	0.7808	78.08%
Androgen receptor binding	+	0.6987	69.87%
Thyroid receptor binding	+	0.6964	69.64%
Glucocorticoid receptor binding	+	0.8267	82.67%
Aromatase binding	+	0.7272	72.72%
PPAR gamma	+	0.6500	65.00%
Honey bee toxicity	-	0.8765	87.65%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	93.18%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.13%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.25%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.97%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.64%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.09%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.80%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.59%	96.38%

Plants that contains it

• Myrcia guianensis

Cross-Links

• PubChem: 5482098
• LOTUS: LTS0112504
• wikiData: Q105136482