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Cornusiin C

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID f5a77da5-9754-48da-9638-bf4076085a09
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(10R,11S,12R,15R)-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-[[(10R,11S,12R,15R)-12-[3-[[(10R,11S,12R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-21-yl]oxy]-4,5-dihydroxybenzoyl]oxy-3,4,5,13,22,23-hexahydroxy-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-21-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(C(C(C(O6)O)OC(=O)C7=CC(=C(C(=C7)OC8=C(C(=C9C(=C8)C(=O)OCC2C(C(C(C(O2)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C29)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)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) C1[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC[C@@H]6[C@H]([C@@H]([C@H](C(O6)O)OC(=O)C7=CC(=C(C(=C7)OC8=C(C(=C9C(=C8)C(=O)OCC2[C@H]([C@@H]([C@H](C(O2)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C29)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)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/C102H74O65/c103-33-1-21(2-34(104)59(33)117)88(136)162-82-79-51(156-100(148)85(82)165-91(139)24-7-39(109)62(120)40(110)8-24)19-152-94(142)30-16-48(69(127)75(133)57(30)55-28(97(145)159-79)13-44(114)66(124)73(55)131)154-47-10-25(9-41(111)63(47)121)92(140)166-86-83(163-89(137)22-3-35(105)60(118)36(106)4-22)80-52(157-101(86)149)20-153-95(143)31-17-49(70(128)76(134)58(31)56-29(98(146)160-80)14-45(115)67(125)74(56)132)155-78-32(15-46(116)68(126)77(78)135)99(147)167-87-84(164-90(138)23-5-37(107)61(119)38(108)6-23)81-50(158-102(87)150)18-151-93(141)26-11-42(112)64(122)71(129)53(26)54-27(96(144)161-81)12-43(113)65(123)72(54)130/h1-17,50-52,79-87,100-135,148-150H,18-20H2/t50-,51?,52-,79-,80-,81-,82+,83+,84+,85-,86-,87-,100?,101?,102?/m1/s1
InChI Key DKWBPKQHAPBPBK-IIJAWXDASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C102H74O65
Molecular Weight 2339.60 g/mol
Exact Mass 2339.2518574 g/mol
Topological Polar Surface Area (TPSA) 1090.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.15
H-Bond Acceptor 65
H-Bond Donor 36
Rotatable Bonds 16

Synonyms

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108906-53-2
C102H74O66
C102-H74-O66

2D Structure

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2D Structure of Cornusiin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6572 65.72%
Caco-2 - 0.8550 85.50%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5773 57.73%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7359 73.59%
OATP1B3 inhibitior + 0.9633 96.33%
MATE1 inhibitior - 0.6200 62.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9529 95.29%
P-glycoprotein inhibitior + 0.7422 74.22%
P-glycoprotein substrate - 0.5566 55.66%
CYP3A4 substrate + 0.6564 65.64%
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 + 0.7374 73.74%
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 - 0.8956 89.56%
Skin irritation - 0.8202 82.02%
Skin corrosion - 0.9519 95.19%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7769 77.69%
Micronuclear + 0.7533 75.33%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8570 85.70%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8276 82.76%
Acute Oral Toxicity (c) III 0.4728 47.28%
Estrogen receptor binding + 0.6294 62.94%
Androgen receptor binding + 0.7317 73.17%
Thyroid receptor binding + 0.7182 71.82%
Glucocorticoid receptor binding + 0.7529 75.29%
Aromatase binding + 0.7037 70.37%
PPAR gamma + 0.7834 78.34%
Honey bee toxicity - 0.7748 77.48%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6149 61.49%
Fish aquatic toxicity + 0.8794 87.94%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL1951 P21397 Monoamine oxidase A 98.82% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.60% 91.11%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.40% 97.21%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 92.04% 83.57%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.03% 95.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 91.60% 83.00%
CHEMBL3194 P02766 Transthyretin 91.58% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.06% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.33% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.07% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.32% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.99% 99.17%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 88.19% 94.42%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.50% 99.23%
CHEMBL4208 P20618 Proteasome component C5 85.38% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.31% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.29% 95.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.18% 99.15%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.08% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.83% 96.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.31% 96.21%
CHEMBL4530 P00488 Coagulation factor XIII 83.00% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.74% 91.19%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 82.54% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.06% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.60% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Cornus officinalis

Cross-Links

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PubChem 16132407
NPASS NPC102123
LOTUS LTS0142277
wikiData Q104396114