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Roseopurpurin H

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 a1e4c653-9d27-4955-a27e-392c765d749a
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (5S,9S)-13,15-dihydroxy-9-[(1R,3S,4S,5R)-3-hydroxy-5-(3-hydroxy-2,5-dimethylphenoxy)-4-methoxy-1,4-dimethyl-2,6-dioxocyclohexyl]-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
SMILES (Canonical) CC1CCCC(CC(=O)C2=C(CC(=O)O1)C=C(C=C2O)O)C3(C(=O)C(C(C(C3=O)OC4=CC(=CC(=C4C)O)C)(C)OC)O)C
SMILES (Isomeric) C[C@H]1CCC[C@@H](CC(=O)C2=C(CC(=O)O1)C=C(C=C2O)O)[C@@]3(C(=O)[C@H]([C@]([C@H](C3=O)OC4=CC(=CC(=C4C)O)C)(C)OC)O)C
InChI InChI=1S/C33H40O11/c1-16-10-22(35)18(3)25(11-16)44-31-30(41)32(4,28(39)29(40)33(31,5)42-6)20-9-7-8-17(2)43-26(38)13-19-12-21(34)15-24(37)27(19)23(36)14-20/h10-12,15,17,20,29,31,34-35,37,40H,7-9,13-14H2,1-6H3/t17-,20-,29+,31-,32+,33-/m0/s1
InChI Key DKMFDYJRMAEKLL-DZOZJSPISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C33H40O11
Molecular Weight 612.70 g/mol
Exact Mass 612.25706209 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 3.64
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Roseopurpurin H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9126 91.26%
Caco-2 - 0.7921 79.21%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7140 71.40%
OATP2B1 inhibitior - 0.7188 71.88%
OATP1B1 inhibitior + 0.8372 83.72%
OATP1B3 inhibitior + 0.8506 85.06%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8997 89.97%
P-glycoprotein inhibitior + 0.7826 78.26%
P-glycoprotein substrate + 0.5581 55.81%
CYP3A4 substrate + 0.6997 69.97%
CYP2C9 substrate + 0.6236 62.36%
CYP2D6 substrate - 0.8387 83.87%
CYP3A4 inhibition - 0.5987 59.87%
CYP2C9 inhibition - 0.8733 87.33%
CYP2C19 inhibition - 0.8988 89.88%
CYP2D6 inhibition - 0.9372 93.72%
CYP1A2 inhibition + 0.5338 53.38%
CYP2C8 inhibition + 0.7046 70.46%
CYP inhibitory promiscuity - 0.8914 89.14%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6707 67.07%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9186 91.86%
Skin irritation - 0.7368 73.68%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4707 47.07%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.6968 69.68%
skin sensitisation - 0.9301 93.01%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6081 60.81%
Acute Oral Toxicity (c) III 0.3347 33.47%
Estrogen receptor binding + 0.8381 83.81%
Androgen receptor binding + 0.7146 71.46%
Thyroid receptor binding + 0.5810 58.10%
Glucocorticoid receptor binding + 0.8620 86.20%
Aromatase binding + 0.7602 76.02%
PPAR gamma + 0.7183 71.83%
Honey bee toxicity - 0.7101 71.01%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9948 99.48%

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 98.79% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.14% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.20% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.83% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.58% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.07% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.58% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.25% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.94% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 88.88% 91.49%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.67% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.31% 97.09%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.62% 95.78%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 86.81% 86.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.38% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.88% 99.15%
CHEMBL340 P08684 Cytochrome P450 3A4 85.85% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.33% 94.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.79% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.60% 100.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 84.43% 91.79%
CHEMBL1902 P62942 FK506-binding protein 1A 82.64% 97.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.49% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.26% 99.17%
CHEMBL4208 P20618 Proteasome component C5 82.08% 90.00%
CHEMBL217 P14416 Dopamine D2 receptor 82.06% 95.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.51% 85.14%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.00% 80.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.00% 94.80%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.76% 85.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.38% 90.71%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.31% 82.38%

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 139586589
LOTUS LTS0234169
wikiData Q77509923