CID 85435598

Details

• Internal ID: a8ad6116-06ff-40e3-8713-f3e75decc38e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• SMILES (Canonical): CC1CCC2C(C(CCC2(C13CCC4(O3)COC=C4)C)O)(C)C
• SMILES (Isomeric): CC1CCC2C(C(CCC2(C13CCC4(O3)COC=C4)C)O)(C)C
• InChI: InChI=1S/C20H32O3/c1-14-5-6-15-17(2,3)16(21)7-8-18(15,4)20(14)10-9-19(23-20)11-12-22-13-19/h11-12,14-16,21H,5-10,13H2,1-4H3
• InChI Key: PARJAFBQPWQWKC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.05
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.7425	74.25%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6987	69.87%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.9036	90.36%
OATP1B3 inhibitior	+	0.9084	90.84%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5541	55.41%
BSEP inhibitior	-	0.6685	66.85%
P-glycoprotein inhibitior	-	0.8577	85.77%
P-glycoprotein substrate	-	0.7800	78.00%
CYP3A4 substrate	+	0.6015	60.15%
CYP2C9 substrate	-	0.7936	79.36%
CYP2D6 substrate	-	0.7489	74.89%
CYP3A4 inhibition	-	0.8858	88.58%
CYP2C9 inhibition	-	0.8015	80.15%
CYP2C19 inhibition	-	0.7860	78.60%
CYP2D6 inhibition	-	0.9539	95.39%
CYP1A2 inhibition	-	0.8289	82.89%
CYP2C8 inhibition	-	0.5876	58.76%
CYP inhibitory promiscuity	-	0.9143	91.43%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.4930	49.30%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9440	94.40%
Skin irritation	-	0.6478	64.78%
Skin corrosion	-	0.9430	94.30%
Ames mutagenesis	-	0.7170	71.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7127	71.27%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8111	81.11%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7521	75.21%
Acute Oral Toxicity (c)	III	0.5745	57.45%
Estrogen receptor binding	+	0.8060	80.60%
Androgen receptor binding	+	0.6176	61.76%
Thyroid receptor binding	+	0.7714	77.14%
Glucocorticoid receptor binding	+	0.6564	65.64%
Aromatase binding	+	0.7370	73.70%
PPAR gamma	+	0.5305	53.05%
Honey bee toxicity	-	0.8367	83.67%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9389	93.89%

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	91.13%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.91%	96.09%
CHEMBL325	Q13547	Histone deacetylase 1	90.52%	95.92%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.07%	92.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.64%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.51%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.24%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.38%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.18%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	80.38%	91.49%

Plants that contains it

• Rydingia integrifolia

Cross-Links

• PubChem: 85435598
• LOTUS: LTS0155427
• wikiData: Q105204688