Nigrospin C

Details

• Internal ID: 2b646a23-1975-480a-80a5-58cff702c786
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 1-[(1R,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-4-hydroxy-4-methylpentan-2-one
• SMILES (Canonical): CC1C(OC(C2=C(C=C(C(=C12)C)O)O)CC(=O)CC(C)(C)O)C
• SMILES (Isomeric): C[C@@H]1[C@H](O[C@@H](C2=C(C=C(C(=C12)C)O)O)CC(=O)CC(C)(C)O)C
• InChI: InChI=1S/C18H26O5/c1-9-11(3)23-15(6-12(19)8-18(4,5)22)17-14(21)7-13(20)10(2)16(9)17/h7,9,11,15,20-22H,6,8H2,1-5H3/t9-,11-,15-/m1/s1
• InChI Key: AUMRYRUPFUTXDO-XDMRBOTDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₅
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.17802393 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 3.09
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9538	95.38%
Caco-2	+	0.6306	63.06%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5907	59.07%
OATP2B1 inhibitior	-	0.8618	86.18%
OATP1B1 inhibitior	+	0.8487	84.87%
OATP1B3 inhibitior	+	0.9682	96.82%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8901	89.01%
P-glycoprotein inhibitior	-	0.7918	79.18%
P-glycoprotein substrate	-	0.7418	74.18%
CYP3A4 substrate	+	0.5368	53.68%
CYP2C9 substrate	-	0.5982	59.82%
CYP2D6 substrate	-	0.7136	71.36%
CYP3A4 inhibition	-	0.5718	57.18%
CYP2C9 inhibition	-	0.6129	61.29%
CYP2C19 inhibition	-	0.6836	68.36%
CYP2D6 inhibition	-	0.8009	80.09%
CYP1A2 inhibition	+	0.7816	78.16%
CYP2C8 inhibition	-	0.7069	70.69%
CYP inhibitory promiscuity	-	0.6238	62.38%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6360	63.60%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.6383	63.83%
Skin irritation	-	0.7017	70.17%
Skin corrosion	-	0.9069	90.69%
Ames mutagenesis	-	0.5154	51.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5509	55.09%
Micronuclear	-	0.6441	64.41%
Hepatotoxicity	-	0.5301	53.01%
skin sensitisation	-	0.7332	73.32%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.8346	83.46%
Acute Oral Toxicity (c)	III	0.4868	48.68%
Estrogen receptor binding	+	0.6280	62.80%
Androgen receptor binding	+	0.6467	64.67%
Thyroid receptor binding	+	0.6852	68.52%
Glucocorticoid receptor binding	+	0.5950	59.50%
Aromatase binding	-	0.5549	55.49%
PPAR gamma	+	0.7247	72.47%
Honey bee toxicity	-	0.9725	97.25%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8696	86.96%

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	96.33%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.01%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.51%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.57%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.21%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.33%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.14%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.92%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.08%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.32%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583716
• LOTUS: LTS0168167
• wikiData: Q75065871