fatsicarpain D

Details

• Internal ID: c9e357c0-2635-48ed-aaf3-5aa3169cf0db
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aS,6aR,6bS,8aR,10R,12aS,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CC=C4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)O)C
• SMILES (Isomeric): C[C@]12CC[C@H](C([C@@H]1CC[C@@]3(C2=CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O
• InChI: InChI=1S/C30H46O3/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)26(3,4)21(27)10-13-29(22,28)7/h8-9,20-21,23,31H,10-18H2,1-7H3,(H,32,33)/t20-,21-,23+,27-,28+,29+,30-/m0/s1
• InChI Key: KICUTMUDQMLBSF-DDJNVBRHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₃
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34469533 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 7.20
• Atomic LogP (AlogP): 7.15
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEBI:69219
• (3alpha)-3-hydroxyoleana-9(11),12-dien-28-oic acid
• CHEMBL1823027
• DTXSID101249266
• Q27137558
• 1318005-64-9

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.6013	60.13%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8699	86.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8901	89.01%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	+	0.8920	89.20%
P-glycoprotein inhibitior	-	0.8033	80.33%
P-glycoprotein substrate	-	0.8457	84.57%
CYP3A4 substrate	+	0.6306	63.06%
CYP2C9 substrate	-	0.8398	83.98%
CYP2D6 substrate	-	0.8724	87.24%
CYP3A4 inhibition	-	0.8695	86.95%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9025	90.25%
CYP2D6 inhibition	-	0.9485	94.85%
CYP1A2 inhibition	-	0.9169	91.69%
CYP2C8 inhibition	-	0.7465	74.65%
CYP inhibitory promiscuity	-	0.9046	90.46%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5962	59.62%
Eye corrosion	-	0.9948	99.48%
Eye irritation	-	0.9186	91.86%
Skin irritation	+	0.6328	63.28%
Skin corrosion	-	0.9644	96.44%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5669	56.69%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	+	0.5630	56.30%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6633	66.33%
Acute Oral Toxicity (c)	III	0.8316	83.16%
Estrogen receptor binding	+	0.7932	79.32%
Androgen receptor binding	+	0.7185	71.85%
Thyroid receptor binding	+	0.7345	73.45%
Glucocorticoid receptor binding	+	0.8281	82.81%
Aromatase binding	+	0.6881	68.81%
PPAR gamma	+	0.6392	63.92%
Honey bee toxicity	-	0.8004	80.04%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9956	99.56%

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	93.07%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.09%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.18%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.71%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.70%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.26%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	82.91%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.83%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.42%	100.00%
CHEMBL2581	P07339	Cathepsin D	80.63%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.60%	89.00%

Plants that contains it

• Fatsia polycarpa

Cross-Links

• PubChem: 53493582
• LOTUS: LTS0006060
• wikiData: Q27137558