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1-Hydroxycrisamicin A

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 21f41937-960b-4d13-a690-d3a551dd03b0
Taxonomy Lignans, neolignans and related compounds > Lignan lactones
IUPAC Name (11S,15S,17S)-7,17-dihydroxy-5-[(11S,15S,17S)-7-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraen-5-yl]-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
SMILES (Canonical) CC1C2=C(C3C(O1)CC(=O)O3)C(=O)C4=C(C2=O)C=C(C=C4O)C5=CC6=C(C(=C5)O)C(=O)C7=C(C6=O)C(OC8C7OC(=O)C8)(C)O
SMILES (Isomeric) C[C@H]1C2=C([C@H]3[C@@H](O1)CC(=O)O3)C(=O)C4=C(C2=O)C=C(C=C4O)C5=CC6=C(C(=C5)O)C(=O)C7=C(C6=O)[C@@](O[C@@H]8[C@H]7OC(=O)C8)(C)O
InChI InChI=1S/C32H22O13/c1-9-20-23(30-16(42-9)7-18(35)43-30)28(39)21-12(26(20)37)3-10(5-14(21)33)11-4-13-22(15(34)6-11)29(40)24-25(27(13)38)32(2,41)45-17-8-19(36)44-31(17)24/h3-6,9,16-17,30-31,33-34,41H,7-8H2,1-2H3/t9-,16-,17-,30+,31+,32-/m0/s1
InChI Key RGOCVNGEBMGCNA-WIDQCZIUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H22O13
Molecular Weight 614.50 g/mol
Exact Mass 614.10604075 g/mol
Topological Polar Surface Area (TPSA) 200.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.64
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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CHEBI:66042
(3aS,3a'S,5S,5'S,11bS,11b'S)-5,10,10'-trihydroxy-5,5'-dimethyl-3,3',3a,3a',5,5',11b,11b'-octahydro-2H,2'H-8,8'-bibenzo[g]furo[3,2-c]isochromene-2,2',6,6',11,11'-hexone
(3aS,3a'S,5S,5'S,11bS,11b'S)-5,10,10'-trihydroxy-5,5'-dimethyl-3,3',3a,3a',5,5',11b,11b'-octahydro-2H,2'H-8,8'-bibenzo(g)furo(3,2-c)isochromene-2,2',6,6',11,11'-hexone
RefChem:76028
204198-17-4
(11S,15S,17S)-7,17-dihydroxy-5-((11S,15S,17S)-7-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo(8.7.0.03,8.011,15)heptadeca-1(10),3(8),4,6-tetraen-5-yl)-17-methyl-12,16-dioxatetracyclo(8.7.0.03,8.011,15)heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
Q27134549

2D Structure

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2D Structure of 1-Hydroxycrisamicin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9553 95.53%
Caco-2 - 0.8390 83.90%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8747 87.47%
OATP2B1 inhibitior + 0.5652 56.52%
OATP1B1 inhibitior + 0.8579 85.79%
OATP1B3 inhibitior + 0.9239 92.39%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8484 84.84%
P-glycoprotein inhibitior + 0.7691 76.91%
P-glycoprotein substrate - 0.6931 69.31%
CYP3A4 substrate + 0.6505 65.05%
CYP2C9 substrate - 0.7890 78.90%
CYP2D6 substrate - 0.8768 87.68%
CYP3A4 inhibition + 0.5200 52.00%
CYP2C9 inhibition + 0.8707 87.07%
CYP2C19 inhibition - 0.5282 52.82%
CYP2D6 inhibition - 0.8453 84.53%
CYP1A2 inhibition - 0.6857 68.57%
CYP2C8 inhibition + 0.5236 52.36%
CYP inhibitory promiscuity + 0.6051 60.51%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.5965 59.65%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.8973 89.73%
Skin irritation - 0.6963 69.63%
Skin corrosion - 0.9233 92.33%
Ames mutagenesis + 0.5393 53.93%
Human Ether-a-go-go-Related Gene inhibition + 0.6909 69.09%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.7541 75.41%
skin sensitisation - 0.7817 78.17%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.5785 57.85%
Acute Oral Toxicity (c) I 0.4602 46.02%
Estrogen receptor binding + 0.8073 80.73%
Androgen receptor binding + 0.7846 78.46%
Thyroid receptor binding - 0.5361 53.61%
Glucocorticoid receptor binding + 0.7180 71.80%
Aromatase binding + 0.6316 63.16%
PPAR gamma + 0.6419 64.19%
Honey bee toxicity - 0.8614 86.14%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9822 98.22%

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 98.86% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.98% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 96.26% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.04% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.77% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.47% 93.03%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.72% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.65% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.00% 96.21%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.21% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.75% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 87.55% 94.73%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.52% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.56% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.47% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.29% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.16% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.79% 99.15%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.66% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.24% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.22% 97.14%
CHEMBL3038469 P24941 CDK2/Cyclin A 80.54% 91.38%

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.
There are no matching plants.

Cross-Links

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PubChem 70678750
LOTUS LTS0028554
wikiData Q27134549