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Schiarisanrin D

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 caf7c18e-c1ef-4ff7-a17c-f3fb6c5eb89f
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(1S,12R,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (E)-3-phenylprop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H30O8/c1-17-12-20-13-22(34-3)28(35-4)30(33)31(20)15-36-29-25(31)21(14-23-27(29)38-16-37-23)26(18(17)2)39-24(32)11-10-19-8-6-5-7-9-19/h5-11,13-14,17-18,26H,12,15-16H2,1-4H3/b11-10+/t17-,18-,26-,31+/m1/s1
InChI Key ACFUZZGYRLQTDI-VNUPLTAFSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C31H30O8
Molecular Weight 530.60 g/mol
Exact Mass 530.19406791 g/mol
Topological Polar Surface Area (TPSA) 89.50 Ų
XlogP 5.00
Atomic LogP (AlogP) 5.03
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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[(1S,12R,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (E)-3-phenylprop-2-enoate
((1S,12R,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo(9.9.1.01,16.04,21.05,9)henicosa-4(21),5(9),10,16,18-pentaen-12-yl) (E)-3-phenylprop-2-enoate
RefChem:181799
(-)-Schiarisanrin D
188943-88-6
schiarisanrinD
CHEMBL473877
orb2563866
HY-N12789
CS-1050904
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Schiarisanrin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9946 99.46%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7162 71.62%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8690 86.90%
OATP1B3 inhibitior + 0.9631 96.31%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9965 99.65%
P-glycoprotein inhibitior + 0.9494 94.94%
P-glycoprotein substrate + 0.5747 57.47%
CYP3A4 substrate + 0.6610 66.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8816 88.16%
CYP3A4 inhibition + 0.8801 88.01%
CYP2C9 inhibition + 0.5236 52.36%
CYP2C19 inhibition + 0.5989 59.89%
CYP2D6 inhibition - 0.7813 78.13%
CYP1A2 inhibition - 0.6524 65.24%
CYP2C8 inhibition + 0.7636 76.36%
CYP inhibitory promiscuity + 0.6986 69.86%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4082 40.82%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9266 92.66%
Skin irritation - 0.7627 76.27%
Skin corrosion - 0.9442 94.42%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9115 91.15%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.5552 55.52%
skin sensitisation - 0.6786 67.86%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.8297 82.97%
Acute Oral Toxicity (c) III 0.4678 46.78%
Estrogen receptor binding + 0.8240 82.40%
Androgen receptor binding + 0.7719 77.19%
Thyroid receptor binding + 0.6708 67.08%
Glucocorticoid receptor binding + 0.9227 92.27%
Aromatase binding + 0.5459 54.59%
PPAR gamma + 0.7593 75.93%
Honey bee toxicity - 0.7056 70.56%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 1.0000 100.00%

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 98.19% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.87% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.05% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.03% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.75% 93.99%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 93.22% 94.80%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.31% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.26% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.75% 96.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.47% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.34% 92.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.02% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.92% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.06% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.23% 94.45%
CHEMBL5028 O14672 ADAM10 84.30% 97.50%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 82.80% 89.44%
CHEMBL340 P08684 Cytochrome P450 3A4 82.46% 91.19%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 82.11% 96.09%
CHEMBL1902 P62942 FK506-binding protein 1A 81.82% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.85% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 80.75% 94.73%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 80.59% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.50% 96.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 44584767
LOTUS LTS0093613
wikiData Q104909066