Camelliin A

Details

• Internal ID: 468bde83-f05e-4a85-adc7-8773d5532682
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-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(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C7C(C(O6)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
• SMILES (Isomeric): C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C7C(C(O6)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
• InChI: InChI=1S/C68H48O44/c69-20-1-12(2-21(70)37(20)77)59(92)109-55-53-29(10-102-60(93)13-3-22(71)38(78)45(85)31(13)32-14(62(95)107-53)4-23(72)39(79)46(32)86)105-67(100)57(55)112-66(99)19-8-27(76)43(83)51(91)52(19)104-28-9-18-36(50(90)44(28)84)35-15(5-24(73)42(82)49(35)89)63(96)108-54-30(11-103-61(18)94)106-68(101)58-56(54)110-64(97)16-6-25(74)40(80)47(87)33(16)34-17(65(98)111-58)7-26(75)41(81)48(34)88/h1-9,29-30,53-58,67-91,100-101H,10-11H2
• InChI Key: YFWMLIOLXYBPOE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₈H₄₈O₄₄
• Molecular Weight: 1569.10 g/mol
• Exact Mass: 1568.1518448 g/mol
• Topological Polar Surface Area (TPSA): 744.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.75
• H-Bond Acceptor: 44
• H-Bond Donor: 25
• Rotatable Bonds: 6

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	-	0.8563	85.63%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5773	57.73%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.7310	73.10%
OATP1B3 inhibitior	+	0.9633	96.33%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9158	91.58%
P-glycoprotein inhibitior	+	0.7423	74.23%
P-glycoprotein substrate	-	0.5573	55.73%
CYP3A4 substrate	+	0.6585	65.85%
CYP2C9 substrate	-	0.7987	79.87%
CYP2D6 substrate	-	0.8538	85.38%
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	+	0.7248	72.48%
CYP inhibitory promiscuity	-	0.8823	88.23%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6378	63.78%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.8960	89.60%
Skin irritation	-	0.8202	82.02%
Skin corrosion	-	0.9519	95.19%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7544	75.44%
Micronuclear	+	0.7533	75.33%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.8570	85.70%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7844	78.44%
Acute Oral Toxicity (c)	III	0.4728	47.28%
Estrogen receptor binding	+	0.6928	69.28%
Androgen receptor binding	+	0.7237	72.37%
Thyroid receptor binding	+	0.6224	62.24%
Glucocorticoid receptor binding	+	0.6343	63.43%
Aromatase binding	+	0.6464	64.64%
PPAR gamma	+	0.7426	74.26%
Honey bee toxicity	-	0.7468	74.68%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6049	60.49%
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	98.63%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.55%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	93.58%	83.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.38%	97.21%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.71%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.23%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.33%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.88%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.45%	89.00%
CHEMBL3194	P02766	Transthyretin	89.27%	90.71%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	88.46%	94.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.85%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.74%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.96%	95.50%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.86%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.05%	96.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.67%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.87%	97.09%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	83.24%	100.00%
CHEMBL4530	P00488	Coagulation factor XIII	82.63%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.55%	95.89%
CHEMBL4208	P20618	Proteasome component C5	82.35%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.20%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.65%	100.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.14%	83.57%

Plants that contains it

• Camellia japonica
• Camellia oleifera
• Quercus aliena

Cross-Links

• PubChem: 16174383
• LOTUS: LTS0104157
• wikiData: Q104397798