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Tetrin A

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 87f2d3cf-0acd-4833-aea8-1e2e955b0022
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (7E,13E,15E,17E,19E)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid
SMILES (Canonical) CC1C=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CC=CC(=O)OC1C)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O
SMILES (Isomeric) C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC\2CC3C(C(CC(O3)(CC(CC(C/C=C/C(=O)OC(C(/C=C/C=C/C=C/C=C2)C)C)O)O)O)O)C(=O)O)O)N)O
InChI InChI=1S/C34H51NO13/c1-19-11-8-6-4-5-7-9-13-24(47-33-31(41)29(35)30(40)21(3)46-33)16-26-28(32(42)43)25(38)18-34(44,48-26)17-23(37)15-22(36)12-10-14-27(39)45-20(19)2/h4-11,13-14,19-26,28-31,33,36-38,40-41,44H,12,15-18,35H2,1-3H3,(H,42,43)/b6-4+,7-5+,11-8+,13-9+,14-10+/t19?,20?,21-,22?,23?,24?,25?,26?,28?,29+,30-,31+,33+,34?/m1/s1
InChI Key VHMCOPURFQAZFP-BCRUFRJLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H51NO13
Molecular Weight 681.80 g/mol
Exact Mass 681.33604068 g/mol
Topological Polar Surface Area (TPSA) 239.00 Ų
XlogP -0.90
Atomic LogP (AlogP) 0.35
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 3

Synonyms

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34280-28-9
(7E,13E,15E,17E,19E)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid
SCHEMBL4662565
(4E,6E,8E,10E,16E)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,21,23,25-tetrahydroxy-12,13-dimethyl-15-oxo-14,27-dioxabicyclo[21.3.1]heptacosa-4,6,8,10,16-pentaene-26-carboxylic acid

2D Structure

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2D Structure of Tetrin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9386 93.86%
Caco-2 - 0.8686 86.86%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Lysosomes 0.5110 51.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8113 81.13%
OATP1B3 inhibitior + 0.9576 95.76%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.7108 71.08%
P-glycoprotein inhibitior + 0.6249 62.49%
P-glycoprotein substrate + 0.6715 67.15%
CYP3A4 substrate + 0.6939 69.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8683 86.83%
CYP3A4 inhibition - 0.9076 90.76%
CYP2C9 inhibition - 0.9510 95.10%
CYP2C19 inhibition - 0.9371 93.71%
CYP2D6 inhibition - 0.9220 92.20%
CYP1A2 inhibition - 0.9299 92.99%
CYP2C8 inhibition + 0.8040 80.40%
CYP inhibitory promiscuity - 0.9711 97.11%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4335 43.35%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9409 94.09%
Skin irritation - 0.7918 79.18%
Skin corrosion - 0.9310 93.10%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7487 74.87%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.6712 67.12%
skin sensitisation - 0.8726 87.26%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.7652 76.52%
Acute Oral Toxicity (c) III 0.7181 71.81%
Estrogen receptor binding + 0.7840 78.40%
Androgen receptor binding - 0.5673 56.73%
Thyroid receptor binding + 0.5205 52.05%
Glucocorticoid receptor binding + 0.7005 70.05%
Aromatase binding + 0.5187 51.87%
PPAR gamma + 0.6560 65.60%
Honey bee toxicity - 0.7365 73.65%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity - 0.5750 57.50%

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 98.53% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.43% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.42% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.01% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.81% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.33% 86.33%
CHEMBL4208 P20618 Proteasome component C5 90.67% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.58% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.47% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.36% 95.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.76% 100.00%

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 20055049
LOTUS LTS0135746
wikiData Q105309523