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Gomisin O

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 7c8564fd-4d78-44f2-955c-7ac664d8840a
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (8R,9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-ol
SMILES (Canonical) CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1C)O)OC)OC)OC)OC)OCO3
SMILES (Isomeric) C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@H]1C)O)OC)OC)OC)OC)OCO3
InChI InChI=1S/C23H28O7/c1-11-7-13-8-16-21(30-10-29-16)22(27-5)17(13)18-14(19(24)12(11)2)9-15(25-3)20(26-4)23(18)28-6/h8-9,11-12,19,24H,7,10H2,1-6H3/t11-,12-,19+/m0/s1
InChI Key GWDFJIBHVSYXQL-SYTFOFBDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C23H28O7
Molecular Weight 416.50 g/mol
Exact Mass 416.18350323 g/mol
Topological Polar Surface Area (TPSA) 75.60 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.98
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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72960-22-6
UNII-203U4U9E2M
203U4U9E2M
Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-5-ol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, (5R,6S,7S,13aS)-
(8R,9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-ol
GomisinO
CHEMBL522973
SCHEMBL1788230
HY-N2235
AKOS037515110
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Gomisin O

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9717 97.17%
Caco-2 + 0.8756 87.56%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5525 55.25%
OATP2B1 inhibitior - 0.8658 86.58%
OATP1B1 inhibitior + 0.9040 90.40%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8826 88.26%
P-glycoprotein inhibitior - 0.4886 48.86%
P-glycoprotein substrate - 0.8040 80.40%
CYP3A4 substrate + 0.5909 59.09%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate + 0.4190 41.90%
CYP3A4 inhibition + 0.5902 59.02%
CYP2C9 inhibition + 0.7733 77.33%
CYP2C19 inhibition + 0.7027 70.27%
CYP2D6 inhibition + 0.5993 59.93%
CYP1A2 inhibition + 0.5624 56.24%
CYP2C8 inhibition + 0.5092 50.92%
CYP inhibitory promiscuity + 0.7115 71.15%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9508 95.08%
Carcinogenicity (trinary) Non-required 0.4123 41.23%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.8882 88.82%
Skin irritation - 0.7668 76.68%
Skin corrosion - 0.9614 96.14%
Ames mutagenesis - 0.5008 50.08%
Human Ether-a-go-go-Related Gene inhibition - 0.3683 36.83%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.7726 77.26%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8504 85.04%
Acute Oral Toxicity (c) III 0.4814 48.14%
Estrogen receptor binding + 0.8012 80.12%
Androgen receptor binding - 0.5404 54.04%
Thyroid receptor binding + 0.7711 77.11%
Glucocorticoid receptor binding + 0.7292 72.92%
Aromatase binding - 0.5098 50.98%
PPAR gamma + 0.7375 73.75%
Honey bee toxicity - 0.7647 76.47%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6451 64.51%
Fish aquatic toxicity + 0.9809 98.09%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.32% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.93% 91.11%
CHEMBL261 P00915 Carbonic anhydrase I 94.60% 96.76%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 91.88% 82.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.46% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.44% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.39% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.91% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.73% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.34% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.80% 95.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.45% 89.50%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 85.29% 96.86%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 84.66% 94.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.35% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.92% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.40% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.00% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.08% 97.25%
CHEMBL2535 P11166 Glucose transporter 80.92% 98.75%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.47% 95.78%

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.
Schisandra arisanensis
Schisandra chinensis
Schisandra neglecta
Schisandra rubriflora

Cross-Links

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PubChem 5317808
NPASS NPC230538
ChEMBL CHEMBL522973
LOTUS LTS0269965
wikiData Q27253411