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

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 05c10dc5-0ca5-4db8-9f87-9c1b3278285e
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (8R,9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyl-8-(2-methylpropoxy)tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-5-ol
SMILES (Canonical) CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(C1C)OCC(C)C)O)OC)OC)OC)OC)OC
SMILES (Isomeric) C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@@H]([C@H]1C)OCC(C)C)O)OC)OC)OC)OC)OC
InChI InChI=1S/C27H38O7/c1-14(2)13-34-23-16(4)15(3)10-17-11-20(29-5)25(31-7)26(32-8)21(17)22-18(23)12-19(28)24(30-6)27(22)33-9/h11-12,14-16,23,28H,10,13H2,1-9H3/t15-,16-,23+/m0/s1
InChI Key OSQUHJLUBNYFKD-PBPSECFOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H38O7
Molecular Weight 474.60 g/mol
Exact Mass 474.26175355 g/mol
Topological Polar Surface Area (TPSA) 75.60 Ų
XlogP 5.70
Atomic LogP (AlogP) 5.64
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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isobutoxy-pentamethoxy-dimethyl-[?]ol

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9942 99.42%
Caco-2 + 0.7923 79.23%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7440 74.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8899 88.99%
OATP1B3 inhibitior + 0.8973 89.73%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9180 91.80%
P-glycoprotein inhibitior + 0.7138 71.38%
P-glycoprotein substrate + 0.5532 55.32%
CYP3A4 substrate + 0.6076 60.76%
CYP2C9 substrate + 0.7791 77.91%
CYP2D6 substrate + 0.4859 48.59%
CYP3A4 inhibition - 0.7362 73.62%
CYP2C9 inhibition + 0.5051 50.51%
CYP2C19 inhibition + 0.5323 53.23%
CYP2D6 inhibition - 0.8235 82.35%
CYP1A2 inhibition + 0.8787 87.87%
CYP2C8 inhibition + 0.5101 51.01%
CYP inhibitory promiscuity - 0.6048 60.48%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9028 90.28%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.8859 88.59%
Skin irritation - 0.8314 83.14%
Skin corrosion - 0.9730 97.30%
Ames mutagenesis - 0.6791 67.91%
Human Ether-a-go-go-Related Gene inhibition - 0.4149 41.49%
Micronuclear - 0.6941 69.41%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.7186 71.86%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.9264 92.64%
Acute Oral Toxicity (c) III 0.6727 67.27%
Estrogen receptor binding + 0.7564 75.64%
Androgen receptor binding + 0.5817 58.17%
Thyroid receptor binding + 0.7612 76.12%
Glucocorticoid receptor binding + 0.7969 79.69%
Aromatase binding + 0.5979 59.79%
PPAR gamma + 0.6810 68.10%
Honey bee toxicity - 0.8302 83.02%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5751 57.51%
Fish aquatic toxicity + 0.9893 98.93%

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 97.98% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.91% 96.09%
CHEMBL261 P00915 Carbonic anhydrase I 92.98% 96.76%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.62% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.21% 85.14%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 90.99% 91.79%
CHEMBL217 P14416 Dopamine D2 receptor 90.89% 95.62%
CHEMBL2581 P07339 Cathepsin D 89.54% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.15% 95.89%
CHEMBL2535 P11166 Glucose transporter 88.67% 98.75%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.07% 95.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.56% 89.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.84% 94.45%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.41% 89.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.06% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.35% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.19% 95.89%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 83.97% 96.86%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.31% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.30% 92.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.41% 99.15%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 81.11% 97.23%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.10% 93.99%
CHEMBL4208 P20618 Proteasome component C5 81.03% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.75% 95.56%
CHEMBL4581 P52732 Kinesin-like protein 1 80.16% 93.18%

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 71726171
NPASS NPC471183
ChEMBL CHEMBL2386334
LOTUS LTS0001702
wikiData Q105199241