Abudinol B

Details

• Internal ID: 2f21f7a2-5c0e-43f7-811d-25182babba9e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3S,5aS,7aS,8E,10aR,10bS)-8-[(3R,5aS,9aS)-3-hydroxy-2,2,5a-trimethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-7-ylidene]-4,4,7a,10b-tetramethyl-2,3,5a,6,7,9,10,10a-octahydro-1H-indeno[5,4-b]oxepin-3-ol
• InChI: InChI=1S/C30H50O4/c1-26(2)22(31)12-15-28(5)18-19(8-11-24(28)33-26)20-9-10-21-29(20,6)17-14-25-30(21,7)16-13-23(32)27(3,4)34-25/h21-25,31-32H,8-18H2,1-7H3/b20-19+/t21-,22-,23+,24+,25+,28+,29-,30+/m1/s1
• InChI Key: QLATVJRWYRQNSO-YJTSMOIQSA-N
• Popularity: 5 references 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): 58.90 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 6.33
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• (3S,5aS,7aS,8E,10aR,10bS)-8-[(3R,5aS,9aS)-3-hydroxy-2,2,5a-trimethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-7-ylidene]-4,4,7a,10b-tetramethyl-2,3,5a,6,7,9,10,10a-octahydro-1H-indeno[5,4-b]oxepin-3-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	+	0.4950	49.50%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6501	65.01%
OATP2B1 inhibitior	-	0.7199	71.99%
OATP1B1 inhibitior	+	0.9202	92.02%
OATP1B3 inhibitior	+	0.9342	93.42%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.5604	56.04%
P-glycoprotein inhibitior	-	0.5366	53.66%
P-glycoprotein substrate	-	0.8169	81.69%
CYP3A4 substrate	+	0.6599	65.99%
CYP2C9 substrate	-	0.6131	61.31%
CYP2D6 substrate	-	0.7092	70.92%
CYP3A4 inhibition	-	0.7518	75.18%
CYP2C9 inhibition	-	0.8511	85.11%
CYP2C19 inhibition	-	0.8839	88.39%
CYP2D6 inhibition	-	0.9476	94.76%
CYP1A2 inhibition	-	0.8552	85.52%
CYP2C8 inhibition	-	0.6958	69.58%
CYP inhibitory promiscuity	-	0.8408	84.08%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5632	56.32%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9225	92.25%
Skin irritation	-	0.5749	57.49%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6557	65.57%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.7448	74.48%
skin sensitisation	-	0.7414	74.14%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.4653	46.53%
Acute Oral Toxicity (c)	I	0.3042	30.42%
Estrogen receptor binding	+	0.7869	78.69%
Androgen receptor binding	+	0.6958	69.58%
Thyroid receptor binding	+	0.6617	66.17%
Glucocorticoid receptor binding	+	0.8327	83.27%
Aromatase binding	+	0.7445	74.45%
PPAR gamma	+	0.5626	56.26%
Honey bee toxicity	-	0.8057	80.57%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9771	97.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	91.30%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.85%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.20%	100.00%
CHEMBL1871	P10275	Androgen Receptor	85.86%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.85%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	82.96%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.98%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.35%	89.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.14%	89.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15513425
• LOTUS: LTS0007544
• wikiData: Q105223450