CID 139583221

Details

• Internal ID: 935b4d4e-625d-4626-96b9-6f6e2989f7d8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 4-hydroxy-5-(9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
• SMILES (Canonical): CC1C(C(C(=C(C1=O)OC)OC)O)CC=C(C)CCC=C(C)CC(C=C(C)C)O
• SMILES (Isomeric): CC1C(C(C(=C(C1=O)OC)OC)O)CC=C(C)CCC=C(C)CC(C=C(C)C)O
• InChI: InChI=1S/C24H38O5/c1-15(2)13-19(25)14-17(4)10-8-9-16(3)11-12-20-18(5)21(26)23(28-6)24(29-7)22(20)27/h10-11,13,18-20,22,25,27H,8-9,12,14H2,1-7H3
• InChI Key: YHFPMZZFCMHQCT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₅
• Molecular Weight: 406.60 g/mol
• Exact Mass: 406.27192431 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.47
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9899	98.99%
Caco-2	+	0.6222	62.22%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8528	85.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8905	89.05%
OATP1B3 inhibitior	+	0.9411	94.11%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6564	65.64%
BSEP inhibitior	+	0.9146	91.46%
P-glycoprotein inhibitior	+	0.6674	66.74%
P-glycoprotein substrate	-	0.6714	67.14%
CYP3A4 substrate	+	0.5865	58.65%
CYP2C9 substrate	-	0.7828	78.28%
CYP2D6 substrate	-	0.8586	85.86%
CYP3A4 inhibition	-	0.7514	75.14%
CYP2C9 inhibition	-	0.8309	83.09%
CYP2C19 inhibition	-	0.7207	72.07%
CYP2D6 inhibition	-	0.8815	88.15%
CYP1A2 inhibition	-	0.8581	85.81%
CYP2C8 inhibition	-	0.7858	78.58%
CYP inhibitory promiscuity	-	0.9312	93.12%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8571	85.71%
Carcinogenicity (trinary)	Non-required	0.7143	71.43%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.9556	95.56%
Skin irritation	-	0.6806	68.06%
Skin corrosion	-	0.9758	97.58%
Ames mutagenesis	-	0.5354	53.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7318	73.18%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5791	57.91%
skin sensitisation	-	0.6382	63.82%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6041	60.41%
Acute Oral Toxicity (c)	III	0.4376	43.76%
Estrogen receptor binding	+	0.5381	53.81%
Androgen receptor binding	-	0.4936	49.36%
Thyroid receptor binding	+	0.6376	63.76%
Glucocorticoid receptor binding	+	0.5678	56.78%
Aromatase binding	-	0.6087	60.87%
PPAR gamma	+	0.6085	60.85%
Honey bee toxicity	-	0.7400	74.00%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9551	95.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.44%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.34%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.21%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.82%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.29%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.97%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	84.79%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.97%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.54%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.32%	96.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.66%	92.08%
CHEMBL340	P08684	Cytochrome P450 3A4	80.34%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583221
• LOTUS: LTS0242055
• wikiData: Q104201703