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(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14-(hydroxymethyl)-20-methyl-13,19-dioxo-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-trien-3-yl]-14-(hydroxymethyl)-20-methyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione

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 0408ff9b-d201-4de3-b106-8cd6e6cc134b
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14-(hydroxymethyl)-20-methyl-13,19-dioxo-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-trien-3-yl]-14-(hydroxymethyl)-20-methyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione
SMILES (Canonical) CN1C(=O)C23C(C4(C(N2C(=O)C1(SSSS3)CO)NC5=CC=CC=C54)C67C(C89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SSSS9)CO)C)O)O
SMILES (Isomeric) CN1C(=O)[C@@]23[C@H]([C@]4([C@@H](N2C(=O)[C@@]1(SSSS3)CO)NC5=CC=CC=C54)[C@]67[C@@H]([C@]89C(=O)N([C@](C(=O)N8[C@H]6NC1=CC=CC=C71)(SSSS9)CO)C)O)O
InChI InChI=1S/C30H28N6O8S8/c1-33-23(43)29-17(39)27(13-7-3-5-9-15(13)31-19(27)35(29)21(41)25(33,11-37)45-49-51-47-29)28-14-8-4-6-10-16(14)32-20(28)36-22(42)26(12-38)34(2)24(44)30(36,18(28)40)48-52-50-46-26/h3-10,17-20,31-32,37-40H,11-12H2,1-2H3/t17-,18-,19+,20+,25-,26-,27+,28+,29-,30-/m0/s1
InChI Key KYDKJZAJSURFEG-LRESJZTJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H28N6O8S8
Molecular Weight 857.10 g/mol
Exact Mass 855.9734313 g/mol
Topological Polar Surface Area (TPSA) 389.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.87
H-Bond Acceptor 18
H-Bond Donor 6
Rotatable Bonds 3

Synonyms

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99615-92-6

2D Structure

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2D Structure of (1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14-(hydroxymethyl)-20-methyl-13,19-dioxo-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-trien-3-yl]-14-(hydroxymethyl)-20-methyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8708 87.08%
Caco-2 - 0.8463 84.63%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.7000 70.00%
Subcellular localzation Mitochondria 0.5454 54.54%
OATP2B1 inhibitior + 0.5728 57.28%
OATP1B1 inhibitior + 0.8572 85.72%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9431 94.31%
P-glycoprotein inhibitior + 0.7234 72.34%
P-glycoprotein substrate - 0.5076 50.76%
CYP3A4 substrate + 0.5986 59.86%
CYP2C9 substrate - 0.8015 80.15%
CYP2D6 substrate - 0.8052 80.52%
CYP3A4 inhibition - 0.7888 78.88%
CYP2C9 inhibition - 0.5725 57.25%
CYP2C19 inhibition - 0.6500 65.00%
CYP2D6 inhibition - 0.8654 86.54%
CYP1A2 inhibition - 0.7547 75.47%
CYP2C8 inhibition - 0.8572 85.72%
CYP inhibitory promiscuity - 0.7455 74.55%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6368 63.68%
Eye corrosion - 0.9831 98.31%
Eye irritation - 0.9076 90.76%
Skin irritation - 0.7672 76.72%
Skin corrosion - 0.9244 92.44%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7133 71.33%
Micronuclear + 0.9100 91.00%
Hepatotoxicity + 0.6431 64.31%
skin sensitisation - 0.8390 83.90%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.7075 70.75%
Acute Oral Toxicity (c) III 0.4965 49.65%
Estrogen receptor binding + 0.7688 76.88%
Androgen receptor binding + 0.7785 77.85%
Thyroid receptor binding + 0.6174 61.74%
Glucocorticoid receptor binding + 0.6264 62.64%
Aromatase binding + 0.6403 64.03%
PPAR gamma + 0.7395 73.95%
Honey bee toxicity - 0.9147 91.47%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8525 85.25%

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
CHEMBL2581 P07339 Cathepsin D 98.05% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.55% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.76% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.89% 91.11%
CHEMBL4208 P20618 Proteasome component C5 88.90% 90.00%
CHEMBL3524 P56524 Histone deacetylase 4 86.67% 92.97%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.43% 86.33%
CHEMBL255 P29275 Adenosine A2b receptor 84.37% 98.59%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.94% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.58% 99.23%

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.
Hedysarum polybotrys

Cross-Links

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PubChem 15608582
NPASS NPC248136
LOTUS LTS0120582
wikiData Q105147671