Lentinoid B

Details

• Internal ID: 3b7c124a-da4b-46d1-832c-f54d7f67ff2a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives
• IUPAC Name: (1R,2R,3S,4S)-5-(3-hydroxy-3-methylbut-1-enyl)cyclohex-5-ene-1,2,3,4-tetrol
• SMILES (Canonical): CC(C)(C=CC1=CC(C(C(C1O)O)O)O)O
• SMILES (Isomeric): CC(C)(C=CC1=C[C@H]([C@H]([C@H]([C@H]1O)O)O)O)O
• InChI: InChI=1S/C11H18O5/c1-11(2,16)4-3-6-5-7(12)9(14)10(15)8(6)13/h3-5,7-10,12-16H,1-2H3/t7-,8+,9-,10+/m1/s1
• InChI Key: PMWWGXUFWVBHBI-RGOKHQFPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₅
• Molecular Weight: 230.26 g/mol
• Exact Mass: 230.11542367 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: -2.20
• Atomic LogP (AlogP): -1.30
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9071	90.71%
Caco-2	-	0.8056	80.56%
Blood Brain Barrier	+	0.6121	61.21%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7103	71.03%
OATP2B1 inhibitior	-	0.8631	86.31%
OATP1B1 inhibitior	+	0.8964	89.64%
OATP1B3 inhibitior	+	0.9734	97.34%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9588	95.88%
BSEP inhibitior	-	0.9543	95.43%
P-glycoprotein inhibitior	-	0.9390	93.90%
P-glycoprotein substrate	-	0.9325	93.25%
CYP3A4 substrate	-	0.5778	57.78%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	-	0.8051	80.51%
CYP3A4 inhibition	-	0.8486	84.86%
CYP2C9 inhibition	-	0.5971	59.71%
CYP2C19 inhibition	-	0.8559	85.59%
CYP2D6 inhibition	-	0.9301	93.01%
CYP1A2 inhibition	-	0.7969	79.69%
CYP2C8 inhibition	-	0.8776	87.76%
CYP inhibitory promiscuity	-	0.7204	72.04%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8023	80.23%
Carcinogenicity (trinary)	Non-required	0.6199	61.99%
Eye corrosion	-	0.9418	94.18%
Eye irritation	-	0.7874	78.74%
Skin irritation	-	0.5699	56.99%
Skin corrosion	-	0.7423	74.23%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7389	73.89%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	+	0.6449	64.49%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.5131	51.31%
Acute Oral Toxicity (c)	III	0.6541	65.41%
Estrogen receptor binding	-	0.7216	72.16%
Androgen receptor binding	-	0.8445	84.45%
Thyroid receptor binding	+	0.6439	64.39%
Glucocorticoid receptor binding	-	0.6151	61.51%
Aromatase binding	-	0.8497	84.97%
PPAR gamma	-	0.6611	66.11%
Honey bee toxicity	-	0.8952	89.52%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.8472	84.72%

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	88.75%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.23%	91.11%
CHEMBL2581	P07339	Cathepsin D	85.37%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.96%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	80.28%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684114
• LOTUS: LTS0098458
• wikiData: Q105211793