Phlebic acid C

Details

• Internal ID: 766f187a-0b69-412a-b543-af35282d7663
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Hopanoids
• IUPAC Name: (3S,3aS,5aS,5bR,7aS,11aS,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid
• InChI: InChI=1S/C30H50O3/c1-25(2)14-8-15-28(6)21(25)13-17-29(7)22(28)9-10-23-27(5)16-11-19(26(3,4)33)20(27)12-18-30(23,29)24(31)32/h19-23,33H,8-18H2,1-7H3,(H,31,32)/t19-,20-,21-,22+,23+,27-,28-,29+,30+/m0/s1
• InChI Key: FSWXIHBULWYZOS-YKHKZODKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₃
• Molecular Weight: 458.70 g/mol
• Exact Mass: 458.37599545 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 8.40
• Atomic LogP (AlogP): 7.31
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.5185	51.85%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7712	77.12%
OATP2B1 inhibitior	-	0.7240	72.40%
OATP1B1 inhibitior	+	0.8638	86.38%
OATP1B3 inhibitior	+	0.9182	91.82%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.7629	76.29%
P-glycoprotein inhibitior	-	0.6964	69.64%
P-glycoprotein substrate	-	0.8596	85.96%
CYP3A4 substrate	+	0.6665	66.65%
CYP2C9 substrate	+	0.5360	53.60%
CYP2D6 substrate	-	0.8748	87.48%
CYP3A4 inhibition	-	0.8798	87.98%
CYP2C9 inhibition	-	0.7771	77.71%
CYP2C19 inhibition	-	0.9128	91.28%
CYP2D6 inhibition	-	0.9671	96.71%
CYP1A2 inhibition	-	0.8321	83.21%
CYP2C8 inhibition	+	0.5386	53.86%
CYP inhibitory promiscuity	-	0.8657	86.57%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6551	65.51%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.9266	92.66%
Skin irritation	-	0.5754	57.54%
Skin corrosion	-	0.9750	97.50%
Ames mutagenesis	-	0.7854	78.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6837	68.37%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6284	62.84%
skin sensitisation	+	0.5391	53.91%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.8020	80.20%
Acute Oral Toxicity (c)	III	0.6289	62.89%
Estrogen receptor binding	+	0.8099	80.99%
Androgen receptor binding	+	0.7497	74.97%
Thyroid receptor binding	+	0.6001	60.01%
Glucocorticoid receptor binding	+	0.8011	80.11%
Aromatase binding	+	0.7205	72.05%
PPAR gamma	+	0.5947	59.47%
Honey bee toxicity	-	0.8745	87.45%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9964	99.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.36%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.48%	96.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.82%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.77%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.06%	93.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.62%	91.11%
CHEMBL2581	P07339	Cathepsin D	83.50%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.58%	94.45%
CHEMBL5028	O14672	ADAM10	82.41%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.86%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.51%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.85%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14488634
• LOTUS: LTS0117752
• wikiData: Q75067475