Mimuscopic acid

Details

• Internal ID: d107906e-a24d-46f9-9c52-081eb8b0dea7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 12-hydroxysteroids > 12-alpha-hydroxysteroids
• IUPAC Name: (4aS,6aR,6bR,8aS,9R,10R,11S,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,8a,9-hexamethyl-1,3,4,5,6,7,8,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4=C5CC(C(C(C5(CCC43C)C)(C)CO)O)O)C2C1)C)C(=O)O)C
• SMILES (Isomeric): C[C@@]12CC[C@]3(C(=C1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C[C@@H]([C@@H]([C@@]3(C)CO)O)O)C
• InChI: InChI=1S/C30H46O5/c1-25(2)9-13-30(24(34)35)14-12-27(4)19(21(30)16-25)8-7-18-20-15-22(32)23(33)29(6,17-31)28(20,5)11-10-26(18,27)3/h8,21-23,31-33H,7,9-17H2,1-6H3,(H,34,35)/t21-,22-,23-,26+,27+,28-,29+,30-/m0/s1
• InChI Key: LCZNLGJYHVTTAT-RALSZBTISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₅
• Molecular Weight: 486.70 g/mol
• Exact Mass: 486.33452456 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 5.24
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

• NCI60_034341
• CHEMBL2004250
• NSC696122
• NSC-696122

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9687	96.87%
Caco-2	-	0.6066	60.66%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8659	86.59%
OATP2B1 inhibitior	-	0.7186	71.86%
OATP1B1 inhibitior	+	0.8497	84.97%
OATP1B3 inhibitior	-	0.6510	65.10%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6199	61.99%
BSEP inhibitior	+	0.8909	89.09%
P-glycoprotein inhibitior	-	0.7327	73.27%
P-glycoprotein substrate	-	0.6531	65.31%
CYP3A4 substrate	+	0.5991	59.91%
CYP2C9 substrate	-	0.8196	81.96%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.9038	90.38%
CYP2C9 inhibition	-	0.8439	84.39%
CYP2C19 inhibition	-	0.9006	90.06%
CYP2D6 inhibition	-	0.9447	94.47%
CYP1A2 inhibition	-	0.9008	90.08%
CYP2C8 inhibition	-	0.7374	73.74%
CYP inhibitory promiscuity	-	0.9508	95.08%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7238	72.38%
Eye corrosion	-	0.9930	99.30%
Eye irritation	-	0.9012	90.12%
Skin irritation	-	0.5137	51.37%
Skin corrosion	-	0.9578	95.78%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5441	54.41%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.8540	85.40%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.6808	68.08%
Acute Oral Toxicity (c)	III	0.8032	80.32%
Estrogen receptor binding	+	0.7234	72.34%
Androgen receptor binding	+	0.7364	73.64%
Thyroid receptor binding	+	0.6274	62.74%
Glucocorticoid receptor binding	+	0.7215	72.15%
Aromatase binding	+	0.6675	66.75%
PPAR gamma	+	0.5928	59.28%
Honey bee toxicity	-	0.8429	84.29%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9863	98.63%

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	97.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.85%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	93.07%	90.17%
CHEMBL2581	P07339	Cathepsin D	92.51%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.18%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.67%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.87%	95.56%

Plants that contains it

• Mimusops elengi

Cross-Links

• PubChem: 6712545
• LOTUS: LTS0225622
• wikiData: Q104666806