CID 139588529

Details

• Internal ID: 83359a79-76d8-44d6-96a9-775293a4ce9e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (4R,9S,12R,13S,15S,18R,19S,20R,21R,22R)-9,12-dimethyl-6-propan-2-yl-14,16-dioxahexacyclo[16.3.1.04,12.05,9.013,21.015,20]docosa-1,5,7-triene-18,19,20,22-tetrol
• InChI: InChI=1S/C25H34O6/c1-12(2)13-7-8-22(3)9-10-23(4)15(16(13)22)6-5-14-17-19(23)31-21-25(17,29)20(27)24(28,11-30-21)18(14)26/h5,7-8,12,15,17-21,26-29H,6,9-11H2,1-4H3/t15-,17-,18-,19+,20+,21+,22-,23-,24-,25-/m1/s1
• InChI Key: IFVVQPINBOCQHT-ZXYNKZASSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₄O₆
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.23553880 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.83
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9144	91.44%
Caco-2	-	0.6835	68.35%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7484	74.84%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8714	87.14%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.5640	56.40%
P-glycoprotein inhibitior	-	0.7096	70.96%
P-glycoprotein substrate	-	0.5282	52.82%
CYP3A4 substrate	+	0.6568	65.68%
CYP2C9 substrate	-	0.8134	81.34%
CYP2D6 substrate	-	0.8348	83.48%
CYP3A4 inhibition	-	0.9416	94.16%
CYP2C9 inhibition	-	0.8404	84.04%
CYP2C19 inhibition	-	0.9015	90.15%
CYP2D6 inhibition	-	0.9287	92.87%
CYP1A2 inhibition	-	0.8690	86.90%
CYP2C8 inhibition	-	0.6241	62.41%
CYP inhibitory promiscuity	-	0.9495	94.95%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4956	49.56%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9410	94.10%
Skin irritation	-	0.5164	51.64%
Skin corrosion	-	0.9326	93.26%
Ames mutagenesis	-	0.5070	50.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8095	80.95%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5200	52.00%
skin sensitisation	-	0.8600	86.00%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.4543	45.43%
Acute Oral Toxicity (c)	III	0.6201	62.01%
Estrogen receptor binding	+	0.6731	67.31%
Androgen receptor binding	+	0.7016	70.16%
Thyroid receptor binding	+	0.6970	69.70%
Glucocorticoid receptor binding	+	0.7010	70.10%
Aromatase binding	+	0.6459	64.59%
PPAR gamma	+	0.5364	53.64%
Honey bee toxicity	-	0.7466	74.66%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9705	97.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	98.69%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.27%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.90%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.62%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.57%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	92.31%	90.17%
CHEMBL2581	P07339	Cathepsin D	90.60%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.17%	97.09%
CHEMBL4208	P20618	Proteasome component C5	85.53%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.52%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.97%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.69%	95.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.19%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588529
• LOTUS: LTS0127006
• wikiData: Q105112417