Npc229872

Details

• Internal ID: c7462c27-5d7f-4549-a86e-01e6a2eea023
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1R,3R,4R,8S,9R,10E,12S,13S,14S)-4,8,9,13-tetrahydroxy-3,6,6,10,14-pentamethyl-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-2-one
• InChI: InChI=1S/C20H30O6/c1-8-6-19-16(24)9(2)7-20(19,26-19)17(25)10(3)14(22)11-12(18(11,4)5)15(23)13(8)21/h6,9-16,21-24H,7H2,1-5H3/b8-6+/t9-,10+,11?,12?,13+,14-,15-,16-,19-,20-/m0/s1
• InChI Key: MXSMLDVUIRKKID-NZODWMOFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₆
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.20423867 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.41
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

• Npc229872
• Ingol
• SCHEMBL29450589
• CHEBI:185616
• LMPR0104310002
• (1R,3R,4R,8S,9R,10E,12S,13S,14S)-4,8,9,13-tetrahydroxy-3,6,6,10,14-pentamethyl-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9507	95.07%
Caco-2	-	0.6497	64.97%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6589	65.89%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9002	90.02%
OATP1B3 inhibitior	+	0.9636	96.36%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8053	80.53%
P-glycoprotein inhibitior	-	0.8710	87.10%
P-glycoprotein substrate	-	0.7663	76.63%
CYP3A4 substrate	+	0.5986	59.86%
CYP2C9 substrate	-	0.6280	62.80%
CYP2D6 substrate	-	0.8000	80.00%
CYP3A4 inhibition	-	0.7700	77.00%
CYP2C9 inhibition	-	0.7554	75.54%
CYP2C19 inhibition	-	0.6965	69.65%
CYP2D6 inhibition	-	0.9064	90.64%
CYP1A2 inhibition	-	0.6621	66.21%
CYP2C8 inhibition	-	0.8730	87.30%
CYP inhibitory promiscuity	-	0.8550	85.50%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5242	52.42%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.9408	94.08%
Skin irritation	-	0.6038	60.38%
Skin corrosion	-	0.8959	89.59%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6012	60.12%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.5342	53.42%
skin sensitisation	-	0.6663	66.63%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6058	60.58%
Acute Oral Toxicity (c)	III	0.4218	42.18%
Estrogen receptor binding	+	0.7596	75.96%
Androgen receptor binding	+	0.6648	66.48%
Thyroid receptor binding	+	0.7078	70.78%
Glucocorticoid receptor binding	+	0.6474	64.74%
Aromatase binding	+	0.5394	53.94%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8998	89.98%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8080	80.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.86%	85.14%
CHEMBL2581	P07339	Cathepsin D	92.01%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.75%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.69%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.64%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.93%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.86%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.40%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.88%	86.33%

Plants that contains it

• Euphorbia ingens
• Euphorbia kamerunica
• Euphorbia pekinensis
• Euphorbia royleana

Cross-Links

• PubChem: 42608245
• NPASS: NPC229872
• LOTUS: LTS0067410
• wikiData: Q105174545