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acarviostatin III23

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 5bce8b7d-3fcb-403e-944b-519d6b2d14ab
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
IUPAC Name (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C87H145N3O62/c1-18-35(88-24-4-21(7-91)67(46(110)38(24)102)143-82-61(125)50(114)72(30(13-97)137-82)147-79-58(122)43(107)36(19(2)133-79)89-26-6-23(9-93)69(48(112)40(26)104)145-84-63(127)52(116)74(32(15-99)139-84)150-81-60(124)45(109)41(105)27(10-94)136-81)42(106)57(121)78(132-18)146-71-29(12-96)138-83(62(126)51(71)115)144-68-22(8-92)5-25(39(103)47(68)111)90-37-20(3)134-80(59(123)44(37)108)148-73-31(14-98)140-86(64(128)53(73)117)151-76-34(17-101)142-87(66(130)55(76)119)152-75-33(16-100)141-85(65(129)54(75)118)149-70-28(11-95)135-77(131)56(120)49(70)113/h4-6,18-20,24-131H,7-17H2,1-3H3/t18-,19-,20-,24+,25+,26+,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77?,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-/m1/s1
InChI Key SMCNSIWTHXFVMF-QOXOOGCSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C87H145N3O62
Molecular Weight 2225.10 g/mol
Exact Mass 2223.8285580 g/mol
Topological Polar Surface Area (TPSA) 1060.00 Ų
XlogP -29.00
Atomic LogP (AlogP) -27.95
H-Bond Acceptor 65
H-Bond Donor 44
Rotatable Bonds 37

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of acarviostatin III23

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9754 97.54%
Caco-2 - 0.8601 86.01%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5701 57.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8260 82.60%
OATP1B3 inhibitior + 0.9485 94.85%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8993 89.93%
P-glycoprotein inhibitior + 0.7389 73.89%
P-glycoprotein substrate - 0.6652 66.52%
CYP3A4 substrate + 0.6170 61.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8060 80.60%
CYP3A4 inhibition - 0.9488 94.88%
CYP2C9 inhibition - 0.8751 87.51%
CYP2C19 inhibition - 0.8569 85.69%
CYP2D6 inhibition - 0.8805 88.05%
CYP1A2 inhibition - 0.8952 89.52%
CYP2C8 inhibition - 0.6205 62.05%
CYP inhibitory promiscuity - 0.7643 76.43%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5881 58.81%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.8970 89.70%
Skin irritation - 0.8104 81.04%
Skin corrosion - 0.9409 94.09%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8188 81.88%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8663 86.63%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8676 86.76%
Acute Oral Toxicity (c) III 0.4651 46.51%
Estrogen receptor binding + 0.7796 77.96%
Androgen receptor binding + 0.7251 72.51%
Thyroid receptor binding + 0.6604 66.04%
Glucocorticoid receptor binding + 0.7253 72.53%
Aromatase binding + 0.6418 64.18%
PPAR gamma + 0.8020 80.20%
Honey bee toxicity - 0.6674 66.74%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.7631 76.31%

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 98.44% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.87% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.57% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 93.94% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.74% 86.92%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 87.87% 83.57%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.73% 97.36%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.53% 95.83%
CHEMBL4208 P20618 Proteasome component C5 81.74% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.17% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.45% 96.00%

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 139583149
LOTUS LTS0048687
wikiData Q75054995