CID 139583424

Details

• Internal ID: e245356b-bc07-445a-8d0d-aee26f6d8f22
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (11R,12R,13S,24R)-5,8,15,22-tetrahydroxy-12,24-bis(2-methylprop-1-enyl)hexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1,4,6,8,14(23),15,18,21-octaene-3,10,17,20-tetrone
• InChI: InChI=1S/C32H26O8/c1-11(2)9-13-19-20(28-21(13)29(37)23-15(33)5-7-17(35)25(23)32(28)40)14(10-12(3)4)22-27(19)31(39)26-18(36)8-6-16(34)24(26)30(22)38/h5-10,13-14,19,21,33,35,38-39H,1-4H3/t13-,14-,19+,21-/m1/s1
• InChI Key: QOXNFNWMCYLIIX-WVXNDRGBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₂₆O₈
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.16276778 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 5.18
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.7485	74.85%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8820	88.20%
OATP2B1 inhibitior	+	0.5713	57.13%
OATP1B1 inhibitior	+	0.9355	93.55%
OATP1B3 inhibitior	+	0.8821	88.21%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.5699	56.99%
P-glycoprotein inhibitior	-	0.4876	48.76%
P-glycoprotein substrate	-	0.7768	77.68%
CYP3A4 substrate	+	0.5566	55.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8702	87.02%
CYP3A4 inhibition	-	0.7065	70.65%
CYP2C9 inhibition	+	0.9092	90.92%
CYP2C19 inhibition	+	0.6111	61.11%
CYP2D6 inhibition	-	0.6520	65.20%
CYP1A2 inhibition	+	0.9032	90.32%
CYP2C8 inhibition	-	0.7766	77.66%
CYP inhibitory promiscuity	+	0.7893	78.93%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8466	84.66%
Carcinogenicity (trinary)	Non-required	0.4972	49.72%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.8037	80.37%
Skin irritation	-	0.6827	68.27%
Skin corrosion	-	0.9649	96.49%
Ames mutagenesis	+	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3952	39.52%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.6354	63.54%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5313	53.13%
Acute Oral Toxicity (c)	III	0.5722	57.22%
Estrogen receptor binding	+	0.7424	74.24%
Androgen receptor binding	+	0.7690	76.90%
Thyroid receptor binding	-	0.5605	56.05%
Glucocorticoid receptor binding	+	0.7217	72.17%
Aromatase binding	-	0.6426	64.26%
PPAR gamma	+	0.6998	69.98%
Honey bee toxicity	-	0.8254	82.54%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	96.29%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.43%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.80%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.74%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.39%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.75%	99.23%
CHEMBL284	P27487	Dipeptidyl peptidase IV	84.42%	95.69%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.89%	99.15%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.98%	85.30%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.68%	96.90%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	80.27%	98.11%
CHEMBL1951	P21397	Monoamine oxidase A	80.25%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583424
• LOTUS: LTS0030673
• wikiData: Q75062317