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Heteroclitin 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 3984fe5e-b033-4945-840a-5853bd7f7d43
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] (Z)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C(C(CC2=CC(=C(C(=O)C23COC4=C3C1=CC5=C4OCO5)OC)OC)C)C
SMILES (Isomeric) C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@@H](CC2=CC(=C(C(=O)[C@@]23COC4=C3C1=CC5=C4OCO5)OC)OC)C)C
InChI InChI=1S/C27H30O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(30-5)23(31-6)25(28)27(16)11-32-24-20(27)17(21)10-19-22(24)34-12-33-19/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-/t14-,15-,21-,27+/m1/s1
InChI Key CGWKMZYZZCWGCK-YSKMNHBWSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C27H30O8
Molecular Weight 482.50 g/mol
Exact Mass 482.19406791 g/mol
Topological Polar Surface Area (TPSA) 89.50 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.29
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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140369-76-2
[(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] (Z)-2-methylbut-2-enoate
952287-15-9
HeteroclitinH
Heteroclitin H
CHEMBL485478
AKOS040757693
AC-31925

2D Structure

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2D Structure of Heteroclitin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9954 99.54%
Caco-2 + 0.6789 67.89%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7162 71.62%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8718 87.18%
OATP1B3 inhibitior + 0.9635 96.35%
MATE1 inhibitior - 0.6000 60.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9737 97.37%
P-glycoprotein inhibitior + 0.9119 91.19%
P-glycoprotein substrate + 0.5603 56.03%
CYP3A4 substrate + 0.6614 66.14%
CYP2C9 substrate - 0.8088 80.88%
CYP2D6 substrate - 0.8649 86.49%
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 + 0.5596 55.96%
CYP inhibitory promiscuity + 0.6986 69.86%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4082 40.82%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.9131 91.31%
Skin irritation - 0.7515 75.15%
Skin corrosion - 0.9424 94.24%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6908 69.08%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.5749 57.49%
skin sensitisation - 0.6719 67.19%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.4841 48.41%
Acute Oral Toxicity (c) III 0.4678 46.78%
Estrogen receptor binding + 0.8373 83.73%
Androgen receptor binding + 0.6604 66.04%
Thyroid receptor binding + 0.6185 61.85%
Glucocorticoid receptor binding + 0.9219 92.19%
Aromatase binding + 0.5618 56.18%
PPAR gamma + 0.7534 75.34%
Honey bee toxicity - 0.6328 63.28%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 1.0000 100.00%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL2392 P06746 DNA polymerase beta 562.3 nM
 Potency
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.33% 91.11%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 96.38% 94.80%
CHEMBL2581 P07339 Cathepsin D 94.99% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.58% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.35% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.87% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.67% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.75% 96.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.75% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.62% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.35% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.21% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.72% 98.75%
CHEMBL1902 P62942 FK506-binding protein 1A 84.38% 97.05%
CHEMBL3401 O75469 Pregnane X receptor 83.60% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.11% 95.89%
CHEMBL2535 P11166 Glucose transporter 83.00% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.20% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.95% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.52% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.43% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.02% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.83% 100.00%

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.
Kadsura heteroclita
Schisandra rubriflora

Cross-Links

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PubChem 10367978
NPASS NPC42230
LOTUS LTS0098357
wikiData Q104958334