Camellioferin A

Details

• Internal ID: 7d073396-800f-41a8-a83b-dfeb7a7770d3
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [3,4,5,21,22,23-hexahydroxy-8,18-dioxo-13-(2,3,4-trihydroxybenzoyl)oxy-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[(7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl)oxy]-3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)OC9C(C1C(COC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)OC9OC(=O)C1=C(C(=C(C=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)OC9C(C1C(COC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)OC9OC(=O)C1=C(C(=C(C=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C75H52O48/c76-23-2-1-15(41(85)43(23)87)68(105)123-75-64(62(119-65(102)14-3-24(77)42(86)25(78)4-14)60-34(116-75)13-113-66(103)16-5-26(79)44(88)51(95)35(16)36-17(70(107)118-60)6-27(80)45(89)52(36)96)122-73(110)22-10-31(84)49(93)57(101)58(22)114-32-11-21-40(56(100)50(32)94)39-18(7-28(81)48(92)55(39)99)69(106)117-59-33(12-112-67(21)104)115-74(111)63-61(59)120-71(108)19-8-29(82)46(90)53(97)37(19)38-20(72(109)121-63)9-30(83)47(91)54(38)98/h1-11,33-34,59-64,74-101,111H,12-13H2
• InChI Key: HIEPWSQQWGRZIO-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇₅H₅₂O₄₈
• Molecular Weight: 1721.20 g/mol
• Exact Mass: 1720.1628034 g/mol
• Topological Polar Surface Area (TPSA): 811.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.73
• H-Bond Acceptor: 48
• H-Bond Donor: 27
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6572	65.72%
Caco-2	-	0.8558	85.58%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5773	57.73%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.7513	75.13%
OATP1B3 inhibitior	+	0.9633	96.33%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9170	91.70%
P-glycoprotein inhibitior	+	0.7425	74.25%
P-glycoprotein substrate	+	0.5548	55.48%
CYP3A4 substrate	+	0.6824	68.24%
CYP2C9 substrate	-	0.5977	59.77%
CYP2D6 substrate	-	0.8620	86.20%
CYP3A4 inhibition	-	0.9083	90.83%
CYP2C9 inhibition	-	0.8138	81.38%
CYP2C19 inhibition	-	0.8178	81.78%
CYP2D6 inhibition	-	0.9063	90.63%
CYP1A2 inhibition	-	0.8575	85.75%
CYP2C8 inhibition	+	0.8074	80.74%
CYP inhibitory promiscuity	-	0.8823	88.23%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6378	63.78%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.8958	89.58%
Skin irritation	-	0.8202	82.02%
Skin corrosion	-	0.9519	95.19%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7462	74.62%
Micronuclear	+	0.7533	75.33%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.8570	85.70%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.8027	80.27%
Acute Oral Toxicity (c)	III	0.4728	47.28%
Estrogen receptor binding	+	0.6953	69.53%
Androgen receptor binding	+	0.7479	74.79%
Thyroid receptor binding	+	0.6244	62.44%
Glucocorticoid receptor binding	+	0.6340	63.40%
Aromatase binding	+	0.6470	64.70%
PPAR gamma	+	0.7438	74.38%
Honey bee toxicity	-	0.7565	75.65%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8794	87.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.27%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.14%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	96.62%	83.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.96%	95.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.02%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.32%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.91%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.75%	95.56%
CHEMBL3194	P02766	Transthyretin	90.48%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.34%	89.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.10%	97.21%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.77%	94.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.30%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.57%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.39%	97.09%
CHEMBL220	P22303	Acetylcholinesterase	85.15%	94.45%
CHEMBL4208	P20618	Proteasome component C5	84.88%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.92%	95.50%
CHEMBL2581	P07339	Cathepsin D	83.91%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.85%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	82.67%	94.73%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.56%	96.00%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	82.47%	97.53%
CHEMBL2535	P11166	Glucose transporter	81.83%	98.75%
CHEMBL4530	P00488	Coagulation factor XIII	80.85%	96.00%

Plants that contains it

• Camellia oleifera

Cross-Links

• PubChem: 131753060
• LOTUS: LTS0031099
• wikiData: Q105028806