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Speciosin C

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 96889866-9741-44ca-b647-bb29dc614ada
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Ynones
IUPAC Name (1S,2S,5S,6R)-1-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILES (Canonical) CC(=C)C#CC12C(C=CC(C1O2)O)O
SMILES (Isomeric) CC(=C)C#C[C@]12[C@H](C=C[C@@H]([C@H]1O2)O)O
InChI InChI=1S/C11H12O3/c1-7(2)5-6-11-9(13)4-3-8(12)10(11)14-11/h3-4,8-10,12-13H,1H2,2H3/t8-,9-,10+,11-/m0/s1
InChI Key OMLYZYDAPOLXGH-MMWGEVLESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C11H12O3
Molecular Weight 192.21 g/mol
Exact Mass 192.078644241 g/mol
Topological Polar Surface Area (TPSA) 53.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -0.00
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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(1S,2S,5S,6R)-1-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
(1S,2S,5S,6R)-1-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo(4.1.0)hept-3-ene-2,5-diol
RefChem:184559
1174193-44-2
CHEBI:204397

2D Structure

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2D Structure of Speciosin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9669 96.69%
Caco-2 - 0.7642 76.42%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.4795 47.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9100 91.00%
OATP1B3 inhibitior + 0.9663 96.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9189 91.89%
P-glycoprotein inhibitior - 0.9618 96.18%
P-glycoprotein substrate - 0.8542 85.42%
CYP3A4 substrate + 0.5263 52.63%
CYP2C9 substrate - 0.6042 60.42%
CYP2D6 substrate - 0.8005 80.05%
CYP3A4 inhibition - 0.8912 89.12%
CYP2C9 inhibition - 0.8445 84.45%
CYP2C19 inhibition - 0.5970 59.70%
CYP2D6 inhibition - 0.9333 93.33%
CYP1A2 inhibition - 0.7756 77.56%
CYP2C8 inhibition - 0.8296 82.96%
CYP inhibitory promiscuity - 0.6395 63.95%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8208 82.08%
Carcinogenicity (trinary) Non-required 0.5222 52.22%
Eye corrosion - 0.9383 93.83%
Eye irritation - 0.6934 69.34%
Skin irritation - 0.5116 51.16%
Skin corrosion - 0.7848 78.48%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8089 80.89%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.5052 50.52%
skin sensitisation + 0.5114 51.14%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity + 0.7200 72.00%
Acute Oral Toxicity (c) III 0.5062 50.62%
Estrogen receptor binding - 0.6688 66.88%
Androgen receptor binding - 0.7491 74.91%
Thyroid receptor binding + 0.5680 56.80%
Glucocorticoid receptor binding + 0.6273 62.73%
Aromatase binding - 0.6965 69.65%
PPAR gamma - 0.5587 55.87%
Honey bee toxicity - 0.6187 61.87%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.7987 79.87%

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 89.44% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.33% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 82.51% 94.73%

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 44255328
LOTUS LTS0087927
wikiData Q77385512