Secobryononic acid

Details

• Internal ID: 776a83f2-5a08-4b8d-bd68-e9c6af558a88
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid acids
• IUPAC Name: 7-(2-carboxyethyl)-3,4b,7,10b,12a-pentamethyl-8-prop-1-en-2-yl-2,4,4a,5,6,8,9,10,11,12-decahydro-1H-chrysene-3-carboxylic acid
• SMILES (Canonical): CC(=C)C1CCC2=C(C1(C)CCC(=O)O)CCC3(C2(CCC4(C3CC(CC4)(C)C(=O)O)C)C)C
• SMILES (Isomeric): CC(=C)C1CCC2=C(C1(C)CCC(=O)O)CCC3(C2(CCC4(C3CC(CC4)(C)C(=O)O)C)C)C
• InChI: InChI=1S/C30H46O4/c1-19(2)20-8-9-22-21(28(20,5)12-11-24(31)32)10-13-30(7)23-18-27(4,25(33)34)15-14-26(23,3)16-17-29(22,30)6/h20,23H,1,8-18H2,2-7H3,(H,31,32)(H,33,34)
• InChI Key: GVBMRRFNKPJHKN-UHFFFAOYSA-N
• Popularity: 4 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): 74.60 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 7.64
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9826	98.26%
Caco-2	-	0.5276	52.76%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7485	74.85%
OATP2B1 inhibitior	-	0.7130	71.30%
OATP1B1 inhibitior	+	0.8508	85.08%
OATP1B3 inhibitior	-	0.3004	30.04%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6271	62.71%
BSEP inhibitior	+	0.9016	90.16%
P-glycoprotein inhibitior	-	0.5271	52.71%
P-glycoprotein substrate	-	0.6178	61.78%
CYP3A4 substrate	+	0.6449	64.49%
CYP2C9 substrate	-	0.5859	58.59%
CYP2D6 substrate	-	0.8733	87.33%
CYP3A4 inhibition	-	0.6556	65.56%
CYP2C9 inhibition	-	0.8879	88.79%
CYP2C19 inhibition	-	0.9187	91.87%
CYP2D6 inhibition	-	0.9483	94.83%
CYP1A2 inhibition	-	0.8695	86.95%
CYP2C8 inhibition	+	0.5161	51.61%
CYP inhibitory promiscuity	-	0.9186	91.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.7150	71.50%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.8726	87.26%
Skin irritation	-	0.5507	55.07%
Skin corrosion	-	0.9640	96.40%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5880	58.80%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	+	0.5541	55.41%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.6219	62.19%
Acute Oral Toxicity (c)	III	0.7238	72.38%
Estrogen receptor binding	+	0.5973	59.73%
Androgen receptor binding	+	0.6627	66.27%
Thyroid receptor binding	+	0.5921	59.21%
Glucocorticoid receptor binding	+	0.7330	73.30%
Aromatase binding	+	0.6604	66.04%
PPAR gamma	+	0.6456	64.56%
Honey bee toxicity	-	0.8259	82.59%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7434	74.34%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.01%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.88%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.67%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	92.08%	90.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.01%	92.94%
CHEMBL340	P08684	Cytochrome P450 3A4	89.12%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.96%	93.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.08%	95.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.07%	95.17%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	83.94%	94.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.32%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.76%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.56%	100.00%

Plants that contains it

• Sandoricum koetjape

Cross-Links

• PubChem: 78101312
• LOTUS: LTS0000262
• wikiData: Q105020968