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17-(16,24-Dihydroxy-5-methoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaen-17-yl)-5-methoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaene-16,24-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 9c3c7616-987c-43d9-b428-c547314d0030
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 17-(16,24-dihydroxy-5-methoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaen-17-yl)-5-methoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaene-16,24-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C58H50O8/c1-63-45-21-25-47-41(33-45)15-7-35-9-17-43(18-10-35)65-55-31-39(5-3-37-13-23-49(47)53(59)29-37)27-51(57(55)61)52-28-40-6-4-38-14-24-50(54(60)30-38)48-26-22-46(64-2)34-42(48)16-8-36-11-19-44(20-12-36)66-56(32-40)58(52)62/h9-14,17-34,59-62H,3-8,15-16H2,1-2H3
InChI Key VPTMTVAGSCSUCT-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C58H50O8
Molecular Weight 875.00 g/mol
Exact Mass 874.35056855 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 13.40
Atomic LogP (AlogP) 12.88
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-(16,24-Dihydroxy-5-methoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaen-17-yl)-5-methoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaene-16,24-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9060 90.60%
Caco-2 - 0.8544 85.44%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.8750 87.50%
OATP2B1 inhibitior + 0.7179 71.79%
OATP1B1 inhibitior + 0.8978 89.78%
OATP1B3 inhibitior + 0.9504 95.04%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9798 97.98%
P-glycoprotein inhibitior + 0.8446 84.46%
P-glycoprotein substrate - 0.7399 73.99%
CYP3A4 substrate + 0.5904 59.04%
CYP2C9 substrate - 0.8071 80.71%
CYP2D6 substrate + 0.4929 49.29%
CYP3A4 inhibition - 0.7940 79.40%
CYP2C9 inhibition + 0.6641 66.41%
CYP2C19 inhibition + 0.7367 73.67%
CYP2D6 inhibition - 0.7824 78.24%
CYP1A2 inhibition + 0.6358 63.58%
CYP2C8 inhibition + 0.4659 46.59%
CYP inhibitory promiscuity + 0.7422 74.22%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.4909 49.09%
Eye corrosion - 0.9793 97.93%
Eye irritation - 0.8924 89.24%
Skin irritation - 0.7145 71.45%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis - 0.6166 61.66%
Human Ether-a-go-go-Related Gene inhibition + 0.8255 82.55%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.5584 55.84%
skin sensitisation - 0.8856 88.56%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.6892 68.92%
Acute Oral Toxicity (c) III 0.6667 66.67%
Estrogen receptor binding + 0.8122 81.22%
Androgen receptor binding + 0.8765 87.65%
Thyroid receptor binding + 0.5807 58.07%
Glucocorticoid receptor binding + 0.6717 67.17%
Aromatase binding + 0.5460 54.60%
PPAR gamma + 0.6915 69.15%
Honey bee toxicity - 0.9071 90.71%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8512 85.12%

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 99.42% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.55% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.89% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.19% 95.56%
CHEMBL4208 P20618 Proteasome component C5 90.96% 90.00%
CHEMBL2581 P07339 Cathepsin D 90.88% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.90% 94.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 89.58% 91.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.46% 86.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.34% 93.99%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.84% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.45% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.82% 93.40%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.26% 92.94%
CHEMBL2056 P21728 Dopamine D1 receptor 83.59% 91.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.28% 90.24%

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.
Riccardia multifida

Cross-Links

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PubChem 10748211
LOTUS LTS0222788
wikiData Q105291000