Carasiphenol C

Details

• Internal ID: 630c36d0-146e-4aa7-bb6e-b37ee71ee93f
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (1R,4R,5R,11R,12R,19R)-4-(3,5-dihydroxyphenyl)-5,11,19-tris(4-hydroxyphenyl)-6-oxapentacyclo[10.7.0.02,10.03,7.013,18]nonadeca-2(10),3(7),8,13(18),14,16-hexaene-9,15,17-triol
• SMILES (Canonical): C1=CC(=CC=C1C2C3C(C(C4=C3C=C(C=C4O)O)C5=CC=C(C=C5)O)C6=C2C(=CC7=C6C(C(O7)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1[C@H]2[C@H]3[C@H]([C@@H](C4=C3C=C(C=C4O)O)C5=CC=C(C=C5)O)C6=C2C(=CC7=C6[C@H]([C@@H](O7)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)O)O
• InChI: InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-36-29(16-28(48)17-30(36)49)37-34(20-3-9-24(44)10-4-20)38-31(50)18-32-39(41(38)40(33)37)35(22-13-26(46)15-27(47)14-22)42(51-32)21-5-11-25(45)12-6-21/h1-18,33-35,37,40,42-50H/t33-,34+,35-,37+,40+,42+/m1/s1
• InChI Key: INYJURCVVVSCHN-XFFLVQMSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₃₂O₉
• Molecular Weight: 680.70 g/mol
• Exact Mass: 680.20463259 g/mol
• Topological Polar Surface Area (TPSA): 171.00 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 7.76
• H-Bond Acceptor: 9
• H-Bond Donor: 8
• Rotatable Bonds: 4

Synonyms

• 868168-04-1
• HY-N8904
• AKOS040761463
• CS-0149345

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9840	98.40%
Caco-2	-	0.8731	87.31%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6193	61.93%
OATP2B1 inhibitior	+	0.5741	57.41%
OATP1B1 inhibitior	+	0.7580	75.80%
OATP1B3 inhibitior	-	0.3927	39.27%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7288	72.88%
P-glycoprotein inhibitior	+	0.6765	67.65%
P-glycoprotein substrate	-	0.8297	82.97%
CYP3A4 substrate	+	0.5431	54.31%
CYP2C9 substrate	-	0.7778	77.78%
CYP2D6 substrate	+	0.4927	49.27%
CYP3A4 inhibition	-	0.5412	54.12%
CYP2C9 inhibition	+	0.9043	90.43%
CYP2C19 inhibition	+	0.8463	84.63%
CYP2D6 inhibition	-	0.8554	85.54%
CYP1A2 inhibition	+	0.9290	92.90%
CYP2C8 inhibition	+	0.7318	73.18%
CYP inhibitory promiscuity	+	0.9382	93.82%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.4366	43.66%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.6588	65.88%
Skin irritation	+	0.5508	55.08%
Skin corrosion	-	0.9386	93.86%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8556	85.56%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.7985	79.85%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6834	68.34%
Acute Oral Toxicity (c)	III	0.4727	47.27%
Estrogen receptor binding	+	0.7095	70.95%
Androgen receptor binding	+	0.8126	81.26%
Thyroid receptor binding	+	0.7234	72.34%
Glucocorticoid receptor binding	+	0.6626	66.26%
Aromatase binding	-	0.4845	48.45%
PPAR gamma	+	0.7863	78.63%
Honey bee toxicity	-	0.8598	85.98%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9602	96.02%

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	98.17%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.93%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.11%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.21%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.97%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.43%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.31%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	85.29%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	84.73%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.77%	96.09%
CHEMBL3194	P02766	Transthyretin	80.67%	90.71%

Plants that contains it

• Caragana sinica

Cross-Links

• PubChem: 11964468
• LOTUS: LTS0117866
• wikiData: Q105116490