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(8R,9S,10S)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-(2-methylpropoxy)tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene

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 148804ae-5473-4913-b021-a17556a083da
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (8R,9S,10S)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-(2-methylpropoxy)tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H40O7/c1-15(2)14-35-24-17(4)16(3)11-18-12-20(29-5)25(31-7)27(33-9)22(18)23-19(24)13-21(30-6)26(32-8)28(23)34-10/h12-13,15-17,24H,11,14H2,1-10H3/t16-,17-,24+/m0/s1
InChI Key VLURTMXFQXKLON-WOGXIUBCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H40O7
Molecular Weight 488.60 g/mol
Exact Mass 488.27740361 g/mol
Topological Polar Surface Area (TPSA) 64.60 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.95
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 9

Synonyms

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isobutoxy-hexamethoxy-dimethyl-[?]

2D Structure

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2D Structure of (8R,9S,10S)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-(2-methylpropoxy)tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9967 99.67%
Caco-2 + 0.8287 82.87%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.6836 68.36%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9054 90.54%
OATP1B3 inhibitior + 0.9355 93.55%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9648 96.48%
P-glycoprotein inhibitior + 0.8067 80.67%
P-glycoprotein substrate + 0.5294 52.94%
CYP3A4 substrate + 0.5917 59.17%
CYP2C9 substrate + 0.6000 60.00%
CYP2D6 substrate + 0.4931 49.31%
CYP3A4 inhibition - 0.6472 64.72%
CYP2C9 inhibition + 0.5505 55.05%
CYP2C19 inhibition + 0.5571 55.71%
CYP2D6 inhibition - 0.8371 83.71%
CYP1A2 inhibition + 0.9226 92.26%
CYP2C8 inhibition - 0.5819 58.19%
CYP inhibitory promiscuity + 0.6154 61.54%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8928 89.28%
Carcinogenicity (trinary) Non-required 0.5587 55.87%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.8680 86.80%
Skin irritation - 0.8487 84.87%
Skin corrosion - 0.9778 97.78%
Ames mutagenesis - 0.6537 65.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8031 80.31%
Micronuclear - 0.7041 70.41%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.7207 72.07%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.8777 87.77%
Acute Oral Toxicity (c) III 0.6309 63.09%
Estrogen receptor binding + 0.7995 79.95%
Androgen receptor binding + 0.6074 60.74%
Thyroid receptor binding + 0.7637 76.37%
Glucocorticoid receptor binding + 0.8104 81.04%
Aromatase binding + 0.5429 54.29%
PPAR gamma + 0.6727 67.27%
Honey bee toxicity - 0.8020 80.20%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9925 99.25%

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 97.49% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.53% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.50% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.08% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.00% 97.25%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 87.58% 96.86%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.43% 85.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.16% 89.50%
CHEMBL2581 P07339 Cathepsin D 87.15% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.97% 86.33%
CHEMBL261 P00915 Carbonic anhydrase I 86.64% 96.76%
CHEMBL2535 P11166 Glucose transporter 86.56% 98.75%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 86.21% 94.03%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.56% 89.62%
CHEMBL5747 Q92793 CREB-binding protein 85.25% 95.12%
CHEMBL4302 P08183 P-glycoprotein 1 84.94% 92.98%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.65% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.64% 95.89%
CHEMBL4581 P52732 Kinesin-like protein 1 83.19% 93.18%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.73% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.40% 95.56%
CHEMBL217 P14416 Dopamine D2 receptor 82.33% 95.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.95% 94.45%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.34% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.06% 97.09%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.55% 97.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.51% 97.14%

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 neglecta

Cross-Links

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PubChem 71726170
NPASS NPC184928
ChEMBL CHEMBL2386333
LOTUS LTS0005105
wikiData Q105288718