CID 404625

Details

• Internal ID: 9cbff34b-d1fe-4cd4-a3ab-79166a483b88
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: (5S,8R,9S,11S,12S)-12-hydroxy-5,9,12-trimethyl-11-(2-methylprop-1-enyl)-2-oxatricyclo[6.4.1.04,13]tridec-4(13)-en-3-one
• SMILES (Canonical): CC1CCC2C(CC(C(C3C2=C1C(=O)O3)(C)O)C=C(C)C)C
• SMILES (Isomeric): C[C@H]1CC[C@@H]2[C@H](C[C@H]([C@](C3C2=C1C(=O)O3)(C)O)C=C(C)C)C
• InChI: InChI=1S/C19H28O3/c1-10(2)8-13-9-12(4)14-7-6-11(3)15-16(14)17(19(13,5)21)22-18(15)20/h8,11-14,17,21H,6-7,9H2,1-5H3/t11-,12-,13+,14+,17?,19-/m0/s1
• InChI Key: MJYVAGLQWHGFNK-ONJOFUAMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₃
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.20384475 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.63
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.8123	81.23%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7294	72.94%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8859	88.59%
OATP1B3 inhibitior	+	0.9437	94.37%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.8982	89.82%
P-glycoprotein inhibitior	-	0.7864	78.64%
P-glycoprotein substrate	-	0.8030	80.30%
CYP3A4 substrate	+	0.6304	63.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8882	88.82%
CYP3A4 inhibition	-	0.6888	68.88%
CYP2C9 inhibition	-	0.7276	72.76%
CYP2C19 inhibition	-	0.7336	73.36%
CYP2D6 inhibition	-	0.9195	91.95%
CYP1A2 inhibition	+	0.6035	60.35%
CYP2C8 inhibition	-	0.8290	82.90%
CYP inhibitory promiscuity	-	0.8530	85.30%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5643	56.43%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.8761	87.61%
Skin irritation	+	0.5149	51.49%
Skin corrosion	-	0.9230	92.30%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4837	48.37%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.5958	59.58%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.7101	71.01%
Acute Oral Toxicity (c)	III	0.5105	51.05%
Estrogen receptor binding	+	0.6629	66.29%
Androgen receptor binding	+	0.6150	61.50%
Thyroid receptor binding	+	0.6295	62.95%
Glucocorticoid receptor binding	+	0.7232	72.32%
Aromatase binding	-	0.7058	70.58%
PPAR gamma	+	0.6097	60.97%
Honey bee toxicity	-	0.6823	68.23%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9943	99.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.76%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.27%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.62%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.12%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.37%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.39%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.92%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.26%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.37%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.40%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	82.22%	91.19%
CHEMBL1902	P62942	FK506-binding protein 1A	82.18%	97.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 404625
• LOTUS: LTS0112975
• wikiData: Q105165764