Caesalpiniaphenol E

Details

• Internal ID: db1e72d6-c656-4107-9b0f-085fc89cbdd5
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: (6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,8,9-tetrol
• InChI: InChI=1S/C16H14O5/c17-8-1-2-10-13(5-8)21-7-16(20)6-11-9(14(10)16)3-4-12(18)15(11)19/h1-5,14,17-20H,6-7H2/t14-,16-/m1/s1
• InChI Key: FVCUEIINJQUMPM-GDBMZVCRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₅
• Molecular Weight: 286.28 g/mol
• Exact Mass: 286.08412354 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.61
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

• (6aS,11bR)-7,11b-dihydro-6H-indeno(2,1-c)chromene-3,6a,8,9-tetrol
• (6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,8,9-tetrol
• RefChem:122639
• CHEMBL2207719

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9151	91.51%
Caco-2	-	0.8719	87.19%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6199	61.99%
OATP2B1 inhibitior	-	0.5720	57.20%
OATP1B1 inhibitior	+	0.9171	91.71%
OATP1B3 inhibitior	+	0.9778	97.78%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7618	76.18%
P-glycoprotein inhibitior	-	0.9299	92.99%
P-glycoprotein substrate	-	0.7590	75.90%
CYP3A4 substrate	+	0.5420	54.20%
CYP2C9 substrate	+	0.6000	60.00%
CYP2D6 substrate	+	0.4194	41.94%
CYP3A4 inhibition	-	0.9400	94.00%
CYP2C9 inhibition	-	0.7210	72.10%
CYP2C19 inhibition	+	0.5156	51.56%
CYP2D6 inhibition	-	0.7215	72.15%
CYP1A2 inhibition	+	0.5459	54.59%
CYP2C8 inhibition	+	0.6323	63.23%
CYP inhibitory promiscuity	-	0.9073	90.73%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Warning	0.4938	49.38%
Eye corrosion	-	0.9929	99.29%
Eye irritation	+	0.8876	88.76%
Skin irritation	-	0.7163	71.63%
Skin corrosion	-	0.9390	93.90%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7411	74.11%
Micronuclear	+	0.7059	70.59%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.8007	80.07%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6127	61.27%
Acute Oral Toxicity (c)	III	0.4410	44.10%
Estrogen receptor binding	+	0.8310	83.10%
Androgen receptor binding	+	0.7801	78.01%
Thyroid receptor binding	+	0.7679	76.79%
Glucocorticoid receptor binding	+	0.8581	85.81%
Aromatase binding	+	0.7465	74.65%
PPAR gamma	+	0.7268	72.68%
Honey bee toxicity	-	0.8514	85.14%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5850	58.50%
Fish aquatic toxicity	+	0.7157	71.57%

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	99.72%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.05%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.94%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.53%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.26%	94.80%
CHEMBL2581	P07339	Cathepsin D	87.00%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.97%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.61%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.52%	86.33%
CHEMBL3194	P02766	Transthyretin	84.09%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.70%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.57%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.51%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.38%	93.40%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.33%	89.67%
CHEMBL1951	P21397	Monoamine oxidase A	80.17%	91.49%

Plants that contains it

• Biancaea sappan

Cross-Links

• PubChem: 71450718
• NPASS: NPC135767
• LOTUS: LTS0104356
• wikiData: Q105002276