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CID 431000

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 6280443e-6c4b-4a54-ac0c-fa74926e1533
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Physalins and derivatives
IUPAC Name 5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone
SMILES (Canonical) CC12CC3C4(C56C1C(=O)C(O5)(C7CC=C8CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)OCC2C(=O)O3)C
SMILES (Isomeric) CC12CC3C4(C56C1C(=O)C(O5)(C7CC=C8CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)OCC2C(=O)O3)C
InChI InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4,6-7,14-16,18-19,33H,5,8-12H2,1-3H3
InChI Key HVTFEHJSUSPQBK-UHFFFAOYSA-N
Popularity 49 references in papers

Physical and Chemical Properties

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Molecular Formula C28H30O9
Molecular Weight 510.50 g/mol
Exact Mass 510.18898253 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.56
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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23133-56-4
C28H30O9
NSC-287088
NSC287088
C28-H30-O9
CHEMBL4296868
(1R,2S,5S,8S,9R,17R,18R,21S,24R,26S,27S)-5-Hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone
(1R,2S,8S,9R,17R,18S,21S,24R,26S,27S)-5-Hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone
(2S,5S,8S,9R,17R,21S,24R,27S)-5-Hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone
5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone

2D Structure

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2D Structure of CID 431000

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9894 98.94%
Caco-2 - 0.6895 68.95%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8423 84.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8174 81.74%
OATP1B3 inhibitior + 0.9583 95.83%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5520 55.20%
BSEP inhibitior + 0.7935 79.35%
P-glycoprotein inhibitior + 0.7082 70.82%
P-glycoprotein substrate + 0.6444 64.44%
CYP3A4 substrate + 0.7333 73.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9008 90.08%
CYP3A4 inhibition - 0.8161 81.61%
CYP2C9 inhibition - 0.8709 87.09%
CYP2C19 inhibition - 0.9538 95.38%
CYP2D6 inhibition - 0.9587 95.87%
CYP1A2 inhibition - 0.8756 87.56%
CYP2C8 inhibition + 0.5888 58.88%
CYP inhibitory promiscuity - 0.9815 98.15%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4684 46.84%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9300 93.00%
Skin irritation + 0.5853 58.53%
Skin corrosion - 0.9149 91.49%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3910 39.10%
Micronuclear - 0.8000 80.00%
Hepatotoxicity + 0.6533 65.33%
skin sensitisation - 0.8896 88.96%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.6572 65.72%
Acute Oral Toxicity (c) III 0.3638 36.38%
Estrogen receptor binding + 0.8423 84.23%
Androgen receptor binding + 0.7830 78.30%
Thyroid receptor binding + 0.7177 71.77%
Glucocorticoid receptor binding + 0.8564 85.64%
Aromatase binding + 0.7741 77.41%
PPAR gamma + 0.5803 58.03%
Honey bee toxicity - 0.7120 71.20%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9784 97.84%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.10% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.94% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.56% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.11% 96.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.47% 94.80%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.23% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.05% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.67% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.55% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.83% 89.00%
CHEMBL1871 P10275 Androgen Receptor 86.23% 96.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.13% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.80% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.43% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.22% 82.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.03% 85.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.51% 95.71%
CHEMBL259 P32245 Melanocortin receptor 4 80.66% 95.38%

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.
Alkekengi officinarum
Physalis angulata
Physalis lagascae
Physalis minima
Witheringia coccoloboides
Witheringia solanacea

Cross-Links

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PubChem 431000
NPASS NPC228093
LOTUS LTS0109751
wikiData Q105034425