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Neoanisatin

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 ce7317db-c6b4-40cd-be53-410cf58bc771
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name (1S,2R,5R,6R,7R,8R,11R)-5,7,11-trihydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione
SMILES (Canonical) CC1CCC2(C13CC(C(C24COC4=O)(C)O)OC(=O)C3O)O
SMILES (Isomeric) C[C@@H]1CC[C@]2([C@@]13C[C@H]([C@]([C@@]24COC4=O)(C)O)OC(=O)[C@@H]3O)O
InChI InChI=1S/C15H20O7/c1-7-3-4-15(20)13(7)5-8(22-10(17)9(13)16)12(2,19)14(15)6-21-11(14)18/h7-9,16,19-20H,3-6H2,1-2H3/t7-,8-,9+,12+,13+,14+,15-/m1/s1
InChI Key OHFIOPJOZFMKFF-HIIDGFEESA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C15H20O7
Molecular Weight 312.31 g/mol
Exact Mass 312.12090297 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -0.88
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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15589-82-9
(1R,4R,5R,6R,6aR,9R,9aS)-4,5,6a,7,8,9-Hexahydro-1,5,6a-trihydroxy-5,9-dimethylspiro[6H-4,9a-methanoc
(1S,2R,5R,6R,7R,8R,11R)-5,7,11-trihydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione
Hexahydro-1,5,6a-trihydroxy-5,9-dimethylspiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione (1R-(1alpha,4beta,5beta,6beta,6aalpha,9alpha,9abeta))-
Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, hexahydro-1,5,6a-trihydroxy-5,9-dimethyl-, (1S-(1-alpha,4-beta,5-beta,6-beta,6a-alpha,9-alpha,9a-beta))-
DTXSID30935311
(1r,4r,5r,6r,6Ar,9r,9as)-4,5,6a,7,8,9-hexahydro-1,5,6a-trihydroxy-5,9-dimethylspiro[6h-4,9a-methanocyclopenta[d]oxocin-6,3'-oxetane]-2,2'(1H)-dione
1,5,6a-Trihydroxy-5,9-dimethylhexahydrospiro[4,9a-methanocyclopenta[d]oxocine-6,3'-oxetane]-2,2'(1H)-dione

2D Structure

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2D Structure of Neoanisatin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7783 77.83%
Caco-2 - 0.6567 65.67%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.7595 75.95%
OATP2B1 inhibitior - 0.8523 85.23%
OATP1B1 inhibitior + 0.9288 92.88%
OATP1B3 inhibitior + 0.9365 93.65%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7038 70.38%
BSEP inhibitior - 0.8880 88.80%
P-glycoprotein inhibitior - 0.9019 90.19%
P-glycoprotein substrate - 0.6792 67.92%
CYP3A4 substrate + 0.6089 60.89%
CYP2C9 substrate - 0.8052 80.52%
CYP2D6 substrate - 0.8273 82.73%
CYP3A4 inhibition - 0.8610 86.10%
CYP2C9 inhibition - 0.9191 91.91%
CYP2C19 inhibition - 0.9277 92.77%
CYP2D6 inhibition - 0.9539 95.39%
CYP1A2 inhibition - 0.8770 87.70%
CYP2C8 inhibition - 0.8856 88.56%
CYP inhibitory promiscuity - 0.9897 98.97%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5689 56.89%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.8930 89.30%
Skin irritation - 0.6118 61.18%
Skin corrosion - 0.9064 90.64%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6783 67.83%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.6970 69.70%
skin sensitisation - 0.9193 91.93%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5751 57.51%
Acute Oral Toxicity (c) III 0.4389 43.89%
Estrogen receptor binding + 0.7496 74.96%
Androgen receptor binding + 0.7302 73.02%
Thyroid receptor binding + 0.5563 55.63%
Glucocorticoid receptor binding - 0.5125 51.25%
Aromatase binding - 0.6314 63.14%
PPAR gamma - 0.6604 66.04%
Honey bee toxicity - 0.8845 88.45%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.8983 89.83%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.38% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.99% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.83% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.28% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.34% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 83.31% 97.05%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.92% 99.23%
CHEMBL2581 P07339 Cathepsin D 81.88% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.87% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.59% 97.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.44% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.15% 95.89%

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.
Illicium verum

Cross-Links

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PubChem 167309
LOTUS LTS0271059
wikiData Q82911348