PlantaeDB Logo
Login Sign-up

(1S,6S,14R,20R,28S,32R)-20-(2,4-dihydroxyphenyl)-3,6,10,24-tetrahydroxy-30-methyl-14-(3-methylbut-2-enyl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.02,18.04,16.06,14.08,13.022,27.028,32]dotriaconta-2,4(16),8(13),9,11,17,22(27),23,25,30-decaen-5-one

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

Top
Internal ID 001816ae-5f95-4342-8989-87d58f737f29
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 6-prenylated flavans
IUPAC Name (1S,6S,14R,20R,28S,32R)-20-(2,4-dihydroxyphenyl)-3,6,10,24-tetrahydroxy-30-methyl-14-(3-methylbut-2-enyl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.02,18.04,16.06,14.08,13.022,27.028,32]dotriaconta-2,4(16),8(13),9,11,17,22(27),23,25,30-decaen-5-one
SMILES (Canonical) CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC6=C(C(=C25)O)C(=O)C7(C(O6)(C8=C(O7)C=C(C=C8)O)CC=C(C)C)O)C9=C(C=C(C=C9)O)O
SMILES (Isomeric) CC1=C[C@H]2[C@H]3[C@H](C1)C4=C(C=C(C=C4)O)O[C@]3(OC5=CC6=C(C(=C25)O)C(=O)[C@@]7([C@](O6)(C8=C(O7)C=C(C=C8)O)CC=C(C)C)O)C9=C(C=C(C=C9)O)O
InChI InChI=1S/C40H34O11/c1-18(2)10-11-38-27-9-6-22(43)16-30(27)51-40(38,47)37(46)34-32(48-38)17-31-33(36(34)45)25-13-19(3)12-24-23-7-4-21(42)15-29(23)49-39(50-31,35(24)25)26-8-5-20(41)14-28(26)44/h4-10,13-17,24-25,35,41-45,47H,11-12H2,1-3H3/t24-,25-,35-,38-,39+,40-/m1/s1
InChI Key QMGLDLTUYZARMJ-GARHGDHYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H34O11
Molecular Weight 690.70 g/mol
Exact Mass 690.21011190 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.59
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1S,6S,14R,20R,28S,32R)-20-(2,4-dihydroxyphenyl)-3,6,10,24-tetrahydroxy-30-methyl-14-(3-methylbut-2-enyl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.02,18.04,16.06,14.08,13.022,27.028,32]dotriaconta-2,4(16),8(13),9,11,17,22(27),23,25,30-decaen-5-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9876 98.76%
Caco-2 - 0.8539 85.39%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6814 68.14%
OATP2B1 inhibitior - 0.5750 57.50%
OATP1B1 inhibitior + 0.8010 80.10%
OATP1B3 inhibitior + 0.8150 81.50%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9939 99.39%
P-glycoprotein inhibitior + 0.8447 84.47%
P-glycoprotein substrate + 0.6992 69.92%
CYP3A4 substrate + 0.7033 70.33%
CYP2C9 substrate - 0.6022 60.22%
CYP2D6 substrate - 0.8181 81.81%
CYP3A4 inhibition - 0.6954 69.54%
CYP2C9 inhibition + 0.6450 64.50%
CYP2C19 inhibition + 0.5559 55.59%
CYP2D6 inhibition - 0.8701 87.01%
CYP1A2 inhibition - 0.7577 75.77%
CYP2C8 inhibition + 0.8287 82.87%
CYP inhibitory promiscuity + 0.6610 66.10%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4805 48.05%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.8913 89.13%
Skin irritation - 0.7181 71.81%
Skin corrosion - 0.9183 91.83%
Ames mutagenesis + 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8485 84.85%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.6948 69.48%
skin sensitisation - 0.7550 75.50%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.5876 58.76%
Acute Oral Toxicity (c) I 0.3752 37.52%
Estrogen receptor binding + 0.8726 87.26%
Androgen receptor binding + 0.7856 78.56%
Thyroid receptor binding + 0.6402 64.02%
Glucocorticoid receptor binding + 0.8623 86.23%
Aromatase binding + 0.6518 65.18%
PPAR gamma + 0.7935 79.35%
Honey bee toxicity - 0.7728 77.28%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9954 99.54%

Targets

Top

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 99.61% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.94% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.74% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.44% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.34% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.38% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.73% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.95% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.88% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.87% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.46% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.41% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.31% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.99% 100.00%
CHEMBL4208 P20618 Proteasome component C5 88.24% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 86.94% 94.73%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.40% 91.38%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.17% 93.99%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.96% 93.40%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.20% 94.62%
CHEMBL4581 P52732 Kinesin-like protein 1 82.26% 93.18%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.21% 82.38%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.67% 85.00%

Plants that contains it

Top
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.
Morus cathayana

Cross-Links

Top
PubChem 162974055
LOTUS LTS0047699
wikiData Q105223960