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Morindacin

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 faa68f12-8b63-4c4e-9060-57bdc26e940c
Taxonomy Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name 3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
SMILES (Canonical) C1=C(C(C2C1OC(=O)C2CO)CO)CO
SMILES (Isomeric) C1=C(C(C2C1OC(=O)C2CO)CO)CO
InChI InChI=1S/C10H14O5/c11-2-5-1-8-9(6(5)3-12)7(4-13)10(14)15-8/h1,6-9,11-13H,2-4H2
InChI Key MOUZVDVFZGJOOS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C10H14O5
Molecular Weight 214.21 g/mol
Exact Mass 214.08412354 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP -1.50
Atomic LogP (AlogP) -1.32
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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249916-07-2
(3R,3aS,4S,6aR)-3,3a,4,6a-Tetrahydro-3,4,5-tris(hydroxymethyl)-2H-cyclopenta[b]furan-2-one; Borreriagenin

2D Structure

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2D Structure of Morindacin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9576 95.76%
Caco-2 - 0.8434 84.34%
Blood Brain Barrier + 0.5928 59.28%
Human oral bioavailability + 0.6857 68.57%
Subcellular localzation Mitochondria 0.6376 63.76%
OATP2B1 inhibitior - 0.8551 85.51%
OATP1B1 inhibitior + 0.9159 91.59%
OATP1B3 inhibitior + 0.9636 96.36%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9663 96.63%
P-glycoprotein inhibitior - 0.9724 97.24%
P-glycoprotein substrate - 0.9625 96.25%
CYP3A4 substrate - 0.5936 59.36%
CYP2C9 substrate - 0.6140 61.40%
CYP2D6 substrate - 0.8400 84.00%
CYP3A4 inhibition - 0.9094 90.94%
CYP2C9 inhibition - 0.8640 86.40%
CYP2C19 inhibition - 0.7874 78.74%
CYP2D6 inhibition - 0.9090 90.90%
CYP1A2 inhibition - 0.7075 70.75%
CYP2C8 inhibition - 0.9786 97.86%
CYP inhibitory promiscuity - 0.7437 74.37%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5876 58.76%
Eye corrosion - 0.9405 94.05%
Eye irritation - 0.6648 66.48%
Skin irritation - 0.6653 66.53%
Skin corrosion - 0.9231 92.31%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8298 82.98%
Micronuclear - 0.7300 73.00%
Hepatotoxicity + 0.5742 57.42%
skin sensitisation - 0.8491 84.91%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.7296 72.96%
Acute Oral Toxicity (c) III 0.4188 41.88%
Estrogen receptor binding - 0.7304 73.04%
Androgen receptor binding - 0.6190 61.90%
Thyroid receptor binding - 0.7620 76.20%
Glucocorticoid receptor binding - 0.6949 69.49%
Aromatase binding - 0.8861 88.61%
PPAR gamma - 0.7940 79.40%
Honey bee toxicity - 0.8950 89.50%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.8981 89.81%

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
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.36% 86.92%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.62% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.84% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.92% 96.09%

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.
Morinda citrifolia
Oldenlandia herbacea var. herbacea
Spermacoce verticillata

Cross-Links

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PubChem 75051830
LOTUS LTS0216018
wikiData Q105169185