Benzoylgomisin H

Details

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Internal ID 596aff7d-dfdd-45a7-8dbe-84edd5ad10d2
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(9S,10S)-10-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate
SMILES (Canonical) CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC(=O)C4=CC=CC=C4)OC)OC
SMILES (Isomeric) C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@]1(C)O)OC)OC)OC)OC(=O)C4=CC=CC=C4)OC)OC
InChI InChI=1S/C30H34O8/c1-17-13-19-14-21(33-3)26(36-6)28(38-29(31)18-11-9-8-10-12-18)23(19)24-20(16-30(17,2)32)15-22(34-4)25(35-5)27(24)37-7/h8-12,14-15,17,32H,13,16H2,1-7H3/t17-,30-/m0/s1
InChI Key AZQOQICAWOAGEN-ZOKDDAQRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H34O8
Molecular Weight 522.60 g/mol
Exact Mass 522.22536804 g/mol
Topological Polar Surface Area (TPSA) 92.70 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.10
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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LFV2GVE8UO
UNII-LFV2GVE8UO
66056-23-3
Dibenzo(a,C)cyclooctene-1,7-diol, 5,6,7,8-tetrahydro-2,3,10,11,12-pentamethoxy-6,7-dimethyl-, 1-benzoate, (6S,7S,12aR)-
[(9S,10S)-10-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate
Q27282959

2D Structure

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2D Structure of Benzoylgomisin H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9966 99.66%
Caco-2 + 0.6947 69.47%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7407 74.07%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9155 91.55%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9800 98.00%
P-glycoprotein inhibitior + 0.9354 93.54%
P-glycoprotein substrate - 0.6484 64.84%
CYP3A4 substrate + 0.6190 61.90%
CYP2C9 substrate - 0.5875 58.75%
CYP2D6 substrate - 0.7829 78.29%
CYP3A4 inhibition - 0.6992 69.92%
CYP2C9 inhibition - 0.9390 93.90%
CYP2C19 inhibition - 0.9203 92.03%
CYP2D6 inhibition - 0.9379 93.79%
CYP1A2 inhibition + 0.5412 54.12%
CYP2C8 inhibition + 0.7051 70.51%
CYP inhibitory promiscuity - 0.9757 97.57%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5603 56.03%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.8229 82.29%
Skin irritation - 0.6771 67.71%
Skin corrosion - 0.9604 96.04%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6961 69.61%
Micronuclear - 0.6841 68.41%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8797 87.97%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8377 83.77%
Acute Oral Toxicity (c) III 0.5814 58.14%
Estrogen receptor binding + 0.8529 85.29%
Androgen receptor binding - 0.5419 54.19%
Thyroid receptor binding + 0.7247 72.47%
Glucocorticoid receptor binding + 0.8283 82.83%
Aromatase binding + 0.5642 56.42%
PPAR gamma + 0.8122 81.22%
Honey bee toxicity - 0.8485 84.85%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5851 58.51%
Fish aquatic toxicity + 0.9935 99.35%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.42% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.95% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.36% 91.11%
CHEMBL2535 P11166 Glucose transporter 93.38% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.12% 95.56%
CHEMBL2581 P07339 Cathepsin D 87.12% 98.95%
CHEMBL4208 P20618 Proteasome component C5 86.79% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.66% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.05% 97.14%
CHEMBL5028 O14672 ADAM10 83.01% 97.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.76% 95.50%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 82.75% 94.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.65% 95.89%
CHEMBL261 P00915 Carbonic anhydrase I 81.79% 96.76%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.04% 91.07%
CHEMBL2056 P21728 Dopamine D1 receptor 80.50% 91.00%
CHEMBL217 P14416 Dopamine D2 receptor 80.31% 95.62%

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 chinensis

Cross-Links

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PubChem 14992069
NPASS NPC119325
LOTUS LTS0212603
wikiData Q27282959