Diaporol B

Details

• Internal ID: 0726e865-7e31-4e94-9b2d-b7f398099131
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (4aR,5S,6R,8aS)-6,8a-dihydroxy-5-(hydroxymethyl)-1,1,4a,6-tetramethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one
• SMILES (Canonical): CC1(C(=O)CCC2(C1(CCC(C2CO)(C)O)O)C)C
• SMILES (Isomeric): C[C@]12CCC(=O)C([C@@]1(CC[C@@]([C@@H]2CO)(C)O)O)(C)C
• InChI: InChI=1S/C15H26O4/c1-12(2)11(17)5-6-13(3)10(9-16)14(4,18)7-8-15(12,13)19/h10,16,18-19H,5-9H2,1-4H3/t10-,13-,14-,15-/m1/s1
• InChI Key: UVZJNSNTYDRWNA-JUDXGUMMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₄
• Molecular Weight: 270.36 g/mol
• Exact Mass: 270.18310931 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.27
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• CHEMBL2152458

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9821	98.21%
Caco-2	+	0.6848	68.48%
Blood Brain Barrier	-	0.5115	51.15%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7530	75.30%
OATP2B1 inhibitior	-	0.8485	84.85%
OATP1B1 inhibitior	+	0.9180	91.80%
OATP1B3 inhibitior	+	0.8679	86.79%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6964	69.64%
BSEP inhibitior	-	0.5099	50.99%
P-glycoprotein inhibitior	-	0.9266	92.66%
P-glycoprotein substrate	-	0.9001	90.01%
CYP3A4 substrate	+	0.5586	55.86%
CYP2C9 substrate	-	0.8472	84.72%
CYP2D6 substrate	-	0.8137	81.37%
CYP3A4 inhibition	-	0.7061	70.61%
CYP2C9 inhibition	-	0.7476	74.76%
CYP2C19 inhibition	-	0.8992	89.92%
CYP2D6 inhibition	-	0.9582	95.82%
CYP1A2 inhibition	-	0.7684	76.84%
CYP2C8 inhibition	-	0.9496	94.96%
CYP inhibitory promiscuity	-	0.9327	93.27%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7473	74.73%
Eye corrosion	-	0.9915	99.15%
Eye irritation	+	0.5929	59.29%
Skin irritation	-	0.6327	63.27%
Skin corrosion	-	0.9686	96.86%
Ames mutagenesis	-	0.7154	71.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6571	65.71%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5948	59.48%
skin sensitisation	-	0.8340	83.40%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6340	63.40%
Acute Oral Toxicity (c)	III	0.7704	77.04%
Estrogen receptor binding	+	0.5592	55.92%
Androgen receptor binding	+	0.5670	56.70%
Thyroid receptor binding	-	0.5932	59.32%
Glucocorticoid receptor binding	-	0.7485	74.85%
Aromatase binding	+	0.5448	54.48%
PPAR gamma	-	0.6313	63.13%
Honey bee toxicity	-	0.9471	94.71%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9376	93.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.93%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.93%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	93.57%	94.75%
CHEMBL2581	P07339	Cathepsin D	90.13%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.09%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.97%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.11%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.84%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.00%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.17%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71453063
• LOTUS: LTS0267146
• wikiData: Q75059818