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23-(3,5-Dihydroxyphenyl)-15-(4-hydroxyphenyl)-22-[(4-hydroxyphenyl)methylidene]pentacyclo[12.9.0.02,7.08,13.016,21]tricosa-2(7),3,5,8(13),9,11,16(21),17,19-nonaene-5,9,11,17,19-pentol

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 341c0081-236e-4d01-ac71-b244fa047696
Taxonomy Benzenoids > Phenanthrenes and derivatives
IUPAC Name 23-(3,5-dihydroxyphenyl)-15-(4-hydroxyphenyl)-22-[(4-hydroxyphenyl)methylidene]pentacyclo[12.9.0.02,7.08,13.016,21]tricosa-2(7),3,5,8(13),9,11,16(21),17,19-nonaene-5,9,11,17,19-pentol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H32O9/c43-23-5-1-20(2-6-23)11-31-33-16-28(48)19-36(51)40(33)38(21-3-7-24(44)8-4-21)42-34-17-29(49)18-35(50)39(34)32-15-25(45)9-10-30(32)41(42)37(31)22-12-26(46)14-27(47)13-22/h1-19,37-38,41-51H
InChI Key XJHIULOWFYYKRJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H32O9
Molecular Weight 680.70 g/mol
Exact Mass 680.20463259 g/mol
Topological Polar Surface Area (TPSA) 182.00 Ų
XlogP 7.00
Atomic LogP (AlogP) 8.05
H-Bond Acceptor 9
H-Bond Donor 9
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 23-(3,5-Dihydroxyphenyl)-15-(4-hydroxyphenyl)-22-[(4-hydroxyphenyl)methylidene]pentacyclo[12.9.0.02,7.08,13.016,21]tricosa-2(7),3,5,8(13),9,11,16(21),17,19-nonaene-5,9,11,17,19-pentol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9919 99.19%
Caco-2 - 0.8356 83.56%
Blood Brain Barrier - 0.6879 68.79%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6158 61.58%
OATP2B1 inhibitior + 0.5743 57.43%
OATP1B1 inhibitior + 0.8348 83.48%
OATP1B3 inhibitior + 0.8544 85.44%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9338 93.38%
BSEP inhibitior + 0.8531 85.31%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.6623 66.23%
CYP3A4 substrate + 0.5945 59.45%
CYP2C9 substrate - 0.5955 59.55%
CYP2D6 substrate + 0.3537 35.37%
CYP3A4 inhibition + 0.6476 64.76%
CYP2C9 inhibition + 0.8932 89.32%
CYP2C19 inhibition + 0.8227 82.27%
CYP2D6 inhibition - 0.8565 85.65%
CYP1A2 inhibition + 0.9049 90.49%
CYP2C8 inhibition + 0.8470 84.70%
CYP inhibitory promiscuity + 0.9573 95.73%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8222 82.22%
Carcinogenicity (trinary) Non-required 0.5467 54.67%
Eye corrosion - 0.9923 99.23%
Eye irritation + 0.5726 57.26%
Skin irritation + 0.5135 51.35%
Skin corrosion - 0.9076 90.76%
Ames mutagenesis + 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8227 82.27%
Micronuclear + 0.7059 70.59%
Hepatotoxicity - 0.5665 56.65%
skin sensitisation + 0.5512 55.12%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.5938 59.38%
Acute Oral Toxicity (c) III 0.4461 44.61%
Estrogen receptor binding + 0.7401 74.01%
Androgen receptor binding + 0.8242 82.42%
Thyroid receptor binding + 0.7362 73.62%
Glucocorticoid receptor binding + 0.7527 75.27%
Aromatase binding + 0.5607 56.07%
PPAR gamma + 0.8676 86.76%
Honey bee toxicity - 0.7806 78.06%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9947 99.47%

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 97.93% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.16% 91.49%
CHEMBL1929 P47989 Xanthine dehydrogenase 95.13% 96.12%
CHEMBL3194 P02766 Transthyretin 94.43% 90.71%
CHEMBL2581 P07339 Cathepsin D 93.56% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.51% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 91.64% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.01% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.58% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.65% 97.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.37% 93.40%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.63% 91.71%
CHEMBL242 Q92731 Estrogen receptor beta 85.62% 98.35%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.83% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.92% 96.38%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 83.33% 97.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.84% 90.71%
CHEMBL4208 P20618 Proteasome component C5 82.81% 90.00%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 82.29% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.51% 89.62%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.38% 89.67%
CHEMBL301 P24941 Cyclin-dependent kinase 2 81.25% 91.23%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.12% 85.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 81.11% 97.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.05% 95.89%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 80.48% 83.14%

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.
Anthoshorea stipularis

Cross-Links

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PubChem 85062313
LOTUS LTS0246922
wikiData Q105328956