CID 102427309

Details

• Internal ID: fd24d49f-0ab9-4017-8f98-5e8236ce5af8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• SMILES (Canonical): CC1C(=O)C(C2C(CCCC2(C13CCC4(O3)CC(OC4)O)C)(C)C)O
• SMILES (Isomeric): C[C@@H]1C(=O)[C@H]([C@@H]2[C@@]([C@@]13CC[C@@]4(O3)CC(OC4)O)(CCCC2(C)C)C)O
• InChI: InChI=1S/C20H32O5/c1-12-14(22)15(23)16-17(2,3)6-5-7-18(16,4)20(12)9-8-19(25-20)10-13(21)24-11-19/h12-13,15-16,21,23H,5-11H2,1-4H3/t12-,13?,15-,16+,18+,19-,20-/m1/s1
• InChI Key: DLRAPJNZWMSBAN-SLPHXCNMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₅
• Molecular Weight: 352.50 g/mol
• Exact Mass: 352.22497412 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.43
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9753	97.53%
Caco-2	+	0.5894	58.94%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8159	81.59%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.8361	83.61%
OATP1B3 inhibitior	+	0.8907	89.07%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.6281	62.81%
P-glycoprotein inhibitior	-	0.7619	76.19%
P-glycoprotein substrate	-	0.7182	71.82%
CYP3A4 substrate	+	0.6592	65.92%
CYP2C9 substrate	-	0.8089	80.89%
CYP2D6 substrate	-	0.8352	83.52%
CYP3A4 inhibition	-	0.8419	84.19%
CYP2C9 inhibition	-	0.8699	86.99%
CYP2C19 inhibition	-	0.9098	90.98%
CYP2D6 inhibition	-	0.9671	96.71%
CYP1A2 inhibition	-	0.8740	87.40%
CYP2C8 inhibition	-	0.8025	80.25%
CYP inhibitory promiscuity	-	0.9708	97.08%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5058	50.58%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.9258	92.58%
Skin irritation	-	0.5572	55.72%
Skin corrosion	-	0.9331	93.31%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6013	60.13%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.9018	90.18%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6357	63.57%
Acute Oral Toxicity (c)	III	0.4777	47.77%
Estrogen receptor binding	+	0.9254	92.54%
Androgen receptor binding	+	0.6663	66.63%
Thyroid receptor binding	+	0.7613	76.13%
Glucocorticoid receptor binding	+	0.6984	69.84%
Aromatase binding	+	0.8417	84.17%
PPAR gamma	+	0.6534	65.34%
Honey bee toxicity	-	0.8459	84.59%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9569	95.69%

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	94.66%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.09%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.24%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.64%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.13%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	87.63%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.85%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.85%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.34%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.68%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.53%	97.09%

Plants that contains it

• Leonurus persicus

Cross-Links

• PubChem: 102427309
• NPASS: NPC12465