Toonaciliatavarin D

Details

• Internal ID: 8b6d886c-e632-4f29-a273-476396650404
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3S,4R,6S)-6-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethyloxepane-3,4-diol
• SMILES (Canonical): CC1(C(CCC2(C1CC=C3C2CCC4(C3(CCC4C5CC(C(C(OC5)(C)C)O)O)C)C)C)O)C
• SMILES (Isomeric): C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)[C@]1(CC[C@H]2[C@@H]5C[C@H]([C@@H](C(OC5)(C)C)O)O)C
• InChI: InChI=1S/C30H50O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(33)27(3,4)34-17-18/h8,18-20,22-25,31-33H,9-17H2,1-7H3/t18-,19+,20+,22-,23+,24+,25+,28-,29+,30-/m1/s1
• InChI Key: NIFGYDXBCZOSPH-ZXKQILIMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₄
• Molecular Weight: 474.70 g/mol
• Exact Mass: 474.37091007 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.49
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• CHEMBL2035084

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9868	98.68%
Caco-2	-	0.5434	54.34%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7491	74.91%
OATP2B1 inhibitior	-	0.7189	71.89%
OATP1B1 inhibitior	+	0.8922	89.22%
OATP1B3 inhibitior	+	0.9662	96.62%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7333	73.33%
BSEP inhibitior	-	0.7206	72.06%
P-glycoprotein inhibitior	-	0.6643	66.43%
P-glycoprotein substrate	-	0.6826	68.26%
CYP3A4 substrate	+	0.7016	70.16%
CYP2C9 substrate	-	0.6206	62.06%
CYP2D6 substrate	-	0.7190	71.90%
CYP3A4 inhibition	-	0.9018	90.18%
CYP2C9 inhibition	-	0.7552	75.52%
CYP2C19 inhibition	-	0.8014	80.14%
CYP2D6 inhibition	-	0.9369	93.69%
CYP1A2 inhibition	-	0.8147	81.47%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.9130	91.30%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5720	57.20%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9568	95.68%
Skin irritation	-	0.5739	57.39%
Skin corrosion	-	0.9410	94.10%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6959	69.59%
skin sensitisation	-	0.8464	84.64%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7275	72.75%
Acute Oral Toxicity (c)	III	0.3552	35.52%
Estrogen receptor binding	+	0.7404	74.04%
Androgen receptor binding	+	0.7537	75.37%
Thyroid receptor binding	+	0.6263	62.63%
Glucocorticoid receptor binding	+	0.7979	79.79%
Aromatase binding	+	0.6831	68.31%
PPAR gamma	+	0.5206	52.06%
Honey bee toxicity	-	0.7367	73.67%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9815	98.15%

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	95.37%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.92%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.32%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.57%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.68%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.05%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.44%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.73%	95.89%
CHEMBL1871	P10275	Androgen Receptor	82.95%	96.43%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.89%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.30%	95.56%

Plants that contains it

• Toona ciliata

Cross-Links

• PubChem: 70688076
• NPASS: NPC210268
• ChEMBL: CHEMBL2035084