CID 154495961

Details

• Internal ID: 8eff7eaa-1072-4a71-9a9b-fbd887b61f88
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• SMILES (Canonical): CC(=O)OC1(C(C(=O)C2C(CCCC2(C13CCC4(O3)CC(OC4)O)C)(C)C)O)C
• SMILES (Isomeric): CC(=O)O[C@]1([C@H](C(=O)[C@@H]2[C@@]([C@@]13CC[C@@]4(O3)C[C@@H](OC4)O)(CCCC2(C)C)C)O)C
• InChI: InChI=1S/C22H34O7/c1-13(23)28-20(5)17(26)15(25)16-18(2,3)7-6-8-19(16,4)22(20)10-9-21(29-22)11-14(24)27-12-21/h14,16-17,24,26H,6-12H2,1-5H3/t14-,16+,17+,19+,20+,21-,22+/m1/s1
• InChI Key: MQPMGKLFGUHSOG-CNLHXCKXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₇
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.23045342 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.11
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9671	96.71%
Caco-2	+	0.5218	52.18%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8545	85.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8040	80.40%
OATP1B3 inhibitior	+	0.9066	90.66%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6114	61.14%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.6843	68.43%
P-glycoprotein substrate	-	0.6838	68.38%
CYP3A4 substrate	+	0.6722	67.22%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8658	86.58%
CYP3A4 inhibition	-	0.7639	76.39%
CYP2C9 inhibition	-	0.8141	81.41%
CYP2C19 inhibition	-	0.9005	90.05%
CYP2D6 inhibition	-	0.9681	96.81%
CYP1A2 inhibition	-	0.8938	89.38%
CYP2C8 inhibition	-	0.6363	63.63%
CYP inhibitory promiscuity	-	0.9656	96.56%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5142	51.42%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9059	90.59%
Skin irritation	-	0.5979	59.79%
Skin corrosion	-	0.9275	92.75%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4165	41.65%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.9227	92.27%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.5676	56.76%
Acute Oral Toxicity (c)	I	0.4413	44.13%
Estrogen receptor binding	+	0.8646	86.46%
Androgen receptor binding	+	0.7040	70.40%
Thyroid receptor binding	+	0.6380	63.80%
Glucocorticoid receptor binding	+	0.7898	78.98%
Aromatase binding	+	0.7654	76.54%
PPAR gamma	+	0.5474	54.74%
Honey bee toxicity	-	0.7897	78.97%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6350	63.50%
Fish aquatic toxicity	+	0.9740	97.40%

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	97.49%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.02%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.59%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.82%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.37%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.30%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.44%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.52%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.40%	86.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.39%	95.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.45%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.12%	93.04%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.04%	97.28%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.41%	91.07%

Plants that contains it

• Leonurus japonicus
• Otostegia fruticosa
• Rydingia integrifolia

Cross-Links

• PubChem: 154495961
• LOTUS: LTS0188210
• wikiData: Q105170160