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CID 5317799

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 d4e2a76a-6812-4269-bf65-eda5c3906647
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (11R,12R,15S,24S,25S)-12,25-dihydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.03,7.08,22.016,21]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one
SMILES (Canonical) CC1CC2=CC3=C(C4=C2C5=C(C(=C(C=C5C(C1(C)O)OC(=O)C(C(CO4)C)(C)O)OC)OC)OC)OCO3
SMILES (Isomeric) C[C@H]1CC2=CC3=C(C4=C2C5=C(C(=C(C=C5[C@@H]([C@@]1(C)O)OC(=O)[C@]([C@@H](CO4)C)(C)O)OC)OC)OC)OCO3
InChI InChI=1S/C28H34O10/c1-13-8-15-9-18-22(37-12-36-18)24-19(15)20-16(10-17(32-5)21(33-6)23(20)34-7)25(27(13,3)30)38-26(29)28(4,31)14(2)11-35-24/h9-10,13-14,25,30-31H,8,11-12H2,1-7H3/t13-,14+,25-,27-,28+/m0/s1
InChI Key VLLFEMVDMFTBHG-KMIFWYFFSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C28H34O10
Molecular Weight 530.60 g/mol
Exact Mass 530.21519728 g/mol
Topological Polar Surface Area (TPSA) 122.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.42
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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60546-10-3
Gomisin-D
CHEMBL2386340
C28H34O10
AKOS037514681
C28-H34-O10
C17816
(11R,12R,15S,24S,25S)-12,25-Dihydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.03,7.08,22.016,21]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one

2D Structure

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2D Structure of CID 5317799

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9816 98.16%
Caco-2 + 0.5822 58.22%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6498 64.98%
OATP2B1 inhibitior - 0.8617 86.17%
OATP1B1 inhibitior + 0.9037 90.37%
OATP1B3 inhibitior + 0.9351 93.51%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9779 97.79%
P-glycoprotein inhibitior + 0.7391 73.91%
P-glycoprotein substrate - 0.5984 59.84%
CYP3A4 substrate + 0.6646 66.46%
CYP2C9 substrate - 0.5892 58.92%
CYP2D6 substrate - 0.7692 76.92%
CYP3A4 inhibition + 0.6156 61.56%
CYP2C9 inhibition + 0.5393 53.93%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.8441 84.41%
CYP1A2 inhibition - 0.8224 82.24%
CYP2C8 inhibition - 0.5848 58.48%
CYP inhibitory promiscuity - 0.5728 57.28%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4520 45.20%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9020 90.20%
Skin irritation - 0.8003 80.03%
Skin corrosion - 0.9533 95.33%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4909 49.09%
Micronuclear + 0.5874 58.74%
Hepatotoxicity + 0.5052 50.52%
skin sensitisation - 0.7950 79.50%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.5931 59.31%
Acute Oral Toxicity (c) III 0.6458 64.58%
Estrogen receptor binding + 0.8705 87.05%
Androgen receptor binding + 0.5834 58.34%
Thyroid receptor binding + 0.6735 67.35%
Glucocorticoid receptor binding + 0.7796 77.96%
Aromatase binding + 0.6886 68.86%
PPAR gamma + 0.7719 77.19%
Honey bee toxicity - 0.7374 73.74%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.7210 72.10%
Fish aquatic toxicity + 0.9849 98.49%

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
CHEMBL261 P00915 Carbonic anhydrase I 97.68% 96.76%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.04% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.94% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.52% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.80% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.41% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.11% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.10% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.58% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.39% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.15% 97.14%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 88.72% 96.86%
CHEMBL217 P14416 Dopamine D2 receptor 87.43% 95.62%
CHEMBL2581 P07339 Cathepsin D 86.85% 98.95%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.36% 82.38%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.30% 93.40%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.11% 89.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.87% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.81% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.65% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.05% 92.62%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 82.37% 82.67%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.96% 94.80%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.86% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.48% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.12% 91.19%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.76% 91.03%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 80.38% 96.09%

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.
Kadsura coccinea
Schisandra chinensis
Schisandra neglecta

Cross-Links

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PubChem 5317799
NPASS NPC29727
ChEMBL CHEMBL2386340
LOTUS LTS0098250
wikiData Q105288478