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Cassiatannin A

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 b5cd0c73-7072-4b81-8072-28de3972bdfb
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-10-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol
SMILES (Canonical) C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C5C6C(C(OC7=CC(=CC(=C67)O)O)(OC5=C(C(=C34)O)C8C(C(OC9=CC(=CC(=C89)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
SMILES (Isomeric) C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C5[C@@H]6[C@H]([C@@](OC7=CC(=CC(=C67)O)O)(OC5=C(C(=C34)O)[C@@H]8[C@H]([C@H](OC9=CC(=CC(=C89)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
InChI InChI=1S/C60H48O24/c61-23-13-35(72)41-39(15-23)80-54(20-2-6-27(64)32(69)10-20)51(77)44(41)48-50(76)47-45(43-37(74)18-30(67)25-17-38(75)53(81-56(25)43)19-1-5-26(63)31(68)9-19)52(78)55(21-3-7-28(65)33(70)11-21)82-57(47)49-46-42-36(73)14-24(62)16-40(42)83-60(59(46)79,84-58(48)49)22-4-8-29(66)34(71)12-22/h1-16,18,38,44-46,51-55,59,61-79H,17H2/t38-,44+,45-,46+,51+,52+,53+,54+,55+,59+,60-/m0/s1
InChI Key MIKRORKCMXNOCX-IATHEQPCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C60H48O24
Molecular Weight 1153.00 g/mol
Exact Mass 1152.25355239 g/mol
Topological Polar Surface Area (TPSA) 431.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 5.69
H-Bond Acceptor 24
H-Bond Donor 19
Rotatable Bonds 6

Synonyms

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CHEBI:69307
CHEMBL1823107
SCHEMBL13478197
Q27137648
(2R,3R,4S,8S,14R,15R)-2,8-bis(3,4-dihydroxyphenyl)-6-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H,8H,14H-8,14-methano-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalene-3,5,11,13,15-pentol

2D Structure

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2D Structure of Cassiatannin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7002 70.02%
Caco-2 - 0.8792 87.92%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.5149 51.49%
OATP2B1 inhibitior - 0.7134 71.34%
OATP1B1 inhibitior + 0.8935 89.35%
OATP1B3 inhibitior + 0.8374 83.74%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8764 87.64%
P-glycoprotein inhibitior + 0.7201 72.01%
P-glycoprotein substrate - 0.5053 50.53%
CYP3A4 substrate + 0.6820 68.20%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate + 0.3672 36.72%
CYP3A4 inhibition - 0.9095 90.95%
CYP2C9 inhibition - 0.8939 89.39%
CYP2C19 inhibition - 0.8571 85.71%
CYP2D6 inhibition - 0.9488 94.88%
CYP1A2 inhibition - 0.9758 97.58%
CYP2C8 inhibition + 0.8139 81.39%
CYP inhibitory promiscuity - 0.9554 95.54%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6019 60.19%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.8916 89.16%
Skin irritation - 0.6303 63.03%
Skin corrosion - 0.9314 93.14%
Ames mutagenesis + 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8482 84.82%
Micronuclear + 0.7759 77.59%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.8144 81.44%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.6355 63.55%
Acute Oral Toxicity (c) IV 0.5178 51.78%
Estrogen receptor binding + 0.7768 77.68%
Androgen receptor binding + 0.7848 78.48%
Thyroid receptor binding + 0.6018 60.18%
Glucocorticoid receptor binding + 0.5626 56.26%
Aromatase binding + 0.5639 56.39%
PPAR gamma + 0.7460 74.60%
Honey bee toxicity - 0.6576 65.76%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.7943 79.43%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.77% 91.11%
CHEMBL233 P35372 Mu opioid receptor 94.92% 97.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.87% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.72% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.71% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.37% 99.15%
CHEMBL1951 P21397 Monoamine oxidase A 90.00% 91.49%
CHEMBL236 P41143 Delta opioid receptor 88.75% 99.35%
CHEMBL2581 P07339 Cathepsin D 88.54% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.53% 94.45%
CHEMBL1929 P47989 Xanthine dehydrogenase 87.03% 96.12%
CHEMBL2535 P11166 Glucose transporter 86.26% 98.75%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.15% 85.11%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 85.03% 96.37%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.46% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 82.71% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.29% 95.56%
CHEMBL4208 P20618 Proteasome component C5 80.87% 90.00%

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.
Cinnamomum aromaticum

Cross-Links

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PubChem 44610605
NPASS NPC106601
LOTUS LTS0275200
wikiData Q27137648