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(5S,6R,7R)-10-[(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-7-(3,4-dihydroxyphenyl)-6,11-dihydroxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-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

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Internal ID 6190077a-a7a5-444c-88e7-309804863fd6
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name (5S,6R,7R)-10-[(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-7-(3,4-dihydroxyphenyl)-6,11-dihydroxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H36O19/c48-18-10-26(55)34-30(11-18)65-47(17-3-6-22(51)25(54)9-17)46(61)39(34)37-31(66-47)14-28(57)36-38(41(60)43(64-45(36)37)16-2-5-21(50)24(53)8-16)35-27(56)13-29-33-19(12-32(58)62-29)40(59)42(63-44(33)35)15-1-4-20(49)23(52)7-15/h1-11,13-14,19,38-43,46,48-57,59-61H,12H2/t19-,38-,39+,40+,41+,42+,43+,46+,47-/m0/s1
InChI Key NHIZNZFPJBEXMQ-YHWZNFJUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H36O19
Molecular Weight 904.80 g/mol
Exact Mass 904.18507891 g/mol
Topological Polar Surface Area (TPSA) 326.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 4.39
H-Bond Acceptor 19
H-Bond Donor 13
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5S,6R,7R)-10-[(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-7-(3,4-dihydroxyphenyl)-6,11-dihydroxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7404 74.04%
Caco-2 - 0.8897 88.97%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6581 65.81%
OATP2B1 inhibitior - 0.7067 70.67%
OATP1B1 inhibitior + 0.9030 90.30%
OATP1B3 inhibitior + 0.8026 80.26%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9106 91.06%
P-glycoprotein inhibitior + 0.7177 71.77%
P-glycoprotein substrate - 0.6643 66.43%
CYP3A4 substrate + 0.6712 67.12%
CYP2C9 substrate - 0.6035 60.35%
CYP2D6 substrate - 0.7799 77.99%
CYP3A4 inhibition - 0.7073 70.73%
CYP2C9 inhibition - 0.7912 79.12%
CYP2C19 inhibition - 0.7998 79.98%
CYP2D6 inhibition - 0.9671 96.71%
CYP1A2 inhibition - 0.9270 92.70%
CYP2C8 inhibition + 0.8121 81.21%
CYP inhibitory promiscuity - 0.9353 93.53%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6661 66.61%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.8927 89.27%
Skin irritation - 0.5923 59.23%
Skin corrosion - 0.9425 94.25%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8269 82.69%
Micronuclear + 0.8359 83.59%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.8160 81.60%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.6076 60.76%
Acute Oral Toxicity (c) IV 0.3894 38.94%
Estrogen receptor binding + 0.7790 77.90%
Androgen receptor binding + 0.7894 78.94%
Thyroid receptor binding + 0.5626 56.26%
Glucocorticoid receptor binding + 0.5830 58.30%
Aromatase binding + 0.5428 54.28%
PPAR gamma + 0.7312 73.12%
Honey bee toxicity - 0.6309 63.09%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.7000 70.00%
Fish aquatic toxicity + 0.8861 88.61%

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 99.67% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.58% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.84% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.02% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.60% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.60% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.21% 96.09%
CHEMBL1929 P47989 Xanthine dehydrogenase 88.07% 96.12%
CHEMBL236 P41143 Delta opioid receptor 87.83% 99.35%
CHEMBL233 P35372 Mu opioid receptor 86.34% 97.93%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.14% 99.15%
CHEMBL2535 P11166 Glucose transporter 85.85% 98.75%
CHEMBL1951 P21397 Monoamine oxidase A 84.86% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.61% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.53% 95.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.49% 93.04%
CHEMBL4208 P20618 Proteasome component C5 80.40% 90.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.19% 100.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.18% 93.40%

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.
Arachniodes carvifolia

Cross-Links

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PubChem 162893993
LOTUS LTS0253020
wikiData Q105179400