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(1S,2R)-2-[4-[(1R,2S)-2-[4-[(3S,3aR,6S,6aR)-3-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1,3-dihydroxypropyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

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 7456087c-7815-4ac0-87fa-dd467e3921b3
Taxonomy Lignans, neolignans and related compounds > Furanoid lignans
IUPAC Name (1S,2R)-2-[4-[(1R,2S)-2-[4-[(3S,3aR,6S,6aR)-3-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1,3-dihydroxypropyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H62O20/c1-61-36-14-26(8-11-33(36)56)46(58)43(21-53)70-35-13-10-28(16-38(35)63-3)48(60)45(23-55)72-52-41(66-6)19-30(20-42(52)67-7)50-32-25-68-49(31(32)24-69-50)29-17-39(64-4)51(40(18-29)65-5)71-44(22-54)47(59)27-9-12-34(57)37(15-27)62-2/h8-20,31-32,43-50,53-60H,21-25H2,1-7H3/t31-,32-,43+,44-,45-,46-,47+,48+,49+,50+/m0/s1
InChI Key PUWNQAVRSGMQQI-BCNGQRRCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H62O20
Molecular Weight 1007.00 g/mol
Exact Mass 1006.38344436 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 4.65
H-Bond Acceptor 20
H-Bond Donor 8
Rotatable Bonds 24

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R)-2-[4-[(1R,2S)-2-[4-[(3S,3aR,6S,6aR)-3-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1,3-dihydroxypropyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9551 95.51%
Caco-2 - 0.8600 86.00%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7419 74.19%
OATP2B1 inhibitior - 0.7175 71.75%
OATP1B1 inhibitior + 0.9059 90.59%
OATP1B3 inhibitior + 0.9399 93.99%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8099 80.99%
P-glycoprotein inhibitior + 0.7467 74.67%
P-glycoprotein substrate - 0.5143 51.43%
CYP3A4 substrate + 0.5657 56.57%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate + 0.4103 41.03%
CYP3A4 inhibition - 0.6110 61.10%
CYP2C9 inhibition - 0.6315 63.15%
CYP2C19 inhibition - 0.5539 55.39%
CYP2D6 inhibition - 0.9114 91.14%
CYP1A2 inhibition - 0.7664 76.64%
CYP2C8 inhibition + 0.4942 49.42%
CYP inhibitory promiscuity + 0.7224 72.24%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5644 56.44%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.8993 89.93%
Skin irritation - 0.8466 84.66%
Skin corrosion - 0.9618 96.18%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7671 76.71%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8150 81.50%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.9477 94.77%
Acute Oral Toxicity (c) III 0.6511 65.11%
Estrogen receptor binding + 0.7740 77.40%
Androgen receptor binding + 0.7485 74.85%
Thyroid receptor binding + 0.5977 59.77%
Glucocorticoid receptor binding + 0.6926 69.26%
Aromatase binding + 0.6110 61.10%
PPAR gamma + 0.7524 75.24%
Honey bee toxicity - 0.8742 87.42%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8938 89.38%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.05% 96.09%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 96.04% 89.62%
CHEMBL2581 P07339 Cathepsin D 93.66% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.59% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.94% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.86% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.54% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.30% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.23% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.64% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.12% 97.09%
CHEMBL2535 P11166 Glucose transporter 85.75% 98.75%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.76% 100.00%
CHEMBL4208 P20618 Proteasome component C5 82.99% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.61% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.51% 97.14%

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 163195404
LOTUS LTS0023802
wikiData Q105215325