Flavenochromane B

Details

• Internal ID: e002a393-3d4f-4f3c-91b6-535e6837a522
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > 8-prenylated flavones
• IUPAC Name: 5-hydroxy-4-(4-hydroxyphenyl)-10,10,16,16-tetramethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,4,7,13-tetraen-6-one
• SMILES (Canonical): CC1(CCC2=C3C(=C4C(=C2O1)CCC(O4)(C)C)C(=O)C(=C(O3)C5=CC=C(C=C5)O)O)C
• SMILES (Isomeric): CC1(CCC2=C3C(=C4C(=C2O1)CCC(O4)(C)C)C(=O)C(=C(O3)C5=CC=C(C=C5)O)O)C
• InChI: InChI=1S/C25H26O6/c1-24(2)11-9-15-21(30-24)16-10-12-25(3,4)31-23(16)17-18(27)19(28)20(29-22(15)17)13-5-7-14(26)8-6-13/h5-8,26,28H,9-12H2,1-4H3
• InChI Key: VBVBDUDAYZYKEQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₆O₆
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.17293854 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 5.08
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• NSC734925
• NSC-734925

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9820	98.20%
Caco-2	+	0.4903	49.03%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8452	84.52%
OATP2B1 inhibitior	-	0.7099	70.99%
OATP1B1 inhibitior	+	0.8751	87.51%
OATP1B3 inhibitior	+	0.9651	96.51%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7288	72.88%
P-glycoprotein inhibitior	+	0.6928	69.28%
P-glycoprotein substrate	-	0.7139	71.39%
CYP3A4 substrate	+	0.6266	62.66%
CYP2C9 substrate	-	0.8284	82.84%
CYP2D6 substrate	-	0.7418	74.18%
CYP3A4 inhibition	-	0.8247	82.47%
CYP2C9 inhibition	-	0.8302	83.02%
CYP2C19 inhibition	-	0.8540	85.40%
CYP2D6 inhibition	-	0.9217	92.17%
CYP1A2 inhibition	+	0.5129	51.29%
CYP2C8 inhibition	+	0.6907	69.07%
CYP inhibitory promiscuity	-	0.8684	86.84%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6625	66.25%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.5472	54.72%
Skin irritation	-	0.7464	74.64%
Skin corrosion	-	0.9364	93.64%
Ames mutagenesis	-	0.5037	50.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4034	40.34%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5801	58.01%
skin sensitisation	-	0.8632	86.32%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.4510	45.10%
Acute Oral Toxicity (c)	III	0.7267	72.67%
Estrogen receptor binding	+	0.8413	84.13%
Androgen receptor binding	+	0.8325	83.25%
Thyroid receptor binding	+	0.6412	64.12%
Glucocorticoid receptor binding	+	0.8228	82.28%
Aromatase binding	+	0.7681	76.81%
PPAR gamma	+	0.8020	80.20%
Honey bee toxicity	-	0.8043	80.43%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9723	97.23%

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	99.48%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.78%	94.45%
CHEMBL242	Q92731	Estrogen receptor beta	96.03%	98.35%
CHEMBL2581	P07339	Cathepsin D	94.90%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	94.06%	95.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.10%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.32%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.18%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.85%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.24%	99.23%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.94%	85.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.90%	96.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.61%	91.71%
CHEMBL1937	Q92769	Histone deacetylase 2	80.19%	94.75%

Plants that contains it

• Asimina parviflora
• Atraphaxis spinosa
• Baccharis neglecta
• Centaurea cuneifolia subsp. cuneifolia
• Chondrodendron tomentosum
• Clerodendrum bungei
• Diospyros ebenum
• Embelia parviflora
• Embelia schimperi
• Ephedra sinica
• Epilobium hirsutum
• Erysimum leptophyllum
• Erythrina melanacantha
• Esenbeckia leiocarpa
• Euphorbia jolkinii
• Faramea multiflora
• Gymnocalycium schickendantzii
• Haplophyllum obtusifolium
• Helichrysum tenuifolium
• Hypericum styphelioides
• Linnaea chinensis
• Lythrum salicaria
• Monsonia senegalensis
• Myrica rubra
• Onopordum acanthium
• Pancratium sickenbergeri
• Pinalia anomala
• Piper regnellii
• Plathymenia reticulata
• Pteridium esculentum
• Simarouba glauca
• Sophora flavescens
• Stenocereus laevigatus
• Syzygium polycephaloides
• Varronia leucocephala
• Vellozia nanuzae
• Vernonanthura fagifolia

Cross-Links

• PubChem: 11327657
• NPASS: NPC273306
• LOTUS: LTS0186510
• wikiData: Q105283517