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Dichotomin I

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 36bff352-7de2-47b3-b3ce-4044b8c9bdcb
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,6S,9S,12S,18S,21S,24S,27S)-6-benzyl-21-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-24-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H70N8O10/c1-8-29(6)40-46(64)53-39(28(4)5)49(67)57-23-13-17-38(57)45(63)55-41(30(7)58)47(65)51-35(25-31-14-10-9-11-15-31)42(60)52-36(26-32-18-20-33(59)21-19-32)48(66)56-22-12-16-37(56)44(62)50-34(24-27(2)3)43(61)54-40/h9-11,14-15,18-21,27-30,34-41,58-59H,8,12-13,16-17,22-26H2,1-7H3,(H,50,62)(H,51,65)(H,52,60)(H,53,64)(H,54,61)(H,55,63)/t29-,30+,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
InChI Key DZLKWHWDMKRDEX-ABXBZLCRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C49H70N8O10
Molecular Weight 931.10 g/mol
Exact Mass 930.52149046 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 1.21
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Dichotomin I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8148 81.48%
Caco-2 - 0.8727 87.27%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7154 71.54%
OATP2B1 inhibitior - 0.5725 57.25%
OATP1B1 inhibitior + 0.8500 85.00%
OATP1B3 inhibitior + 0.9235 92.35%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8846 88.46%
P-glycoprotein inhibitior + 0.7473 74.73%
P-glycoprotein substrate + 0.8460 84.60%
CYP3A4 substrate + 0.6604 66.04%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.7487 74.87%
CYP3A4 inhibition - 0.7884 78.84%
CYP2C9 inhibition - 0.8605 86.05%
CYP2C19 inhibition - 0.8471 84.71%
CYP2D6 inhibition - 0.8415 84.15%
CYP1A2 inhibition - 0.9461 94.61%
CYP2C8 inhibition + 0.5704 57.04%
CYP inhibitory promiscuity - 0.9075 90.75%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6388 63.88%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9089 90.89%
Skin irritation - 0.7950 79.50%
Skin corrosion - 0.9371 93.71%
Ames mutagenesis - 0.7054 70.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4598 45.98%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5802 58.02%
skin sensitisation - 0.9026 90.26%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6808 68.08%
Acute Oral Toxicity (c) III 0.6497 64.97%
Estrogen receptor binding + 0.7993 79.93%
Androgen receptor binding + 0.7195 71.95%
Thyroid receptor binding + 0.5557 55.57%
Glucocorticoid receptor binding + 0.5803 58.03%
Aromatase binding + 0.5575 55.75%
PPAR gamma + 0.7887 78.87%
Honey bee toxicity - 0.8100 81.00%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9546 95.46%

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 99.93% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.48% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.16% 85.14%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 96.45% 90.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.55% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 95.22% 82.38%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.86% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.86% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.52% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.46% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.82% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.56% 94.45%
CHEMBL3524 P56524 Histone deacetylase 4 89.38% 92.97%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.93% 95.89%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 87.77% 92.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.32% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.47% 86.33%
CHEMBL5203 P33316 dUTP pyrophosphatase 86.29% 99.18%
CHEMBL1902 P62942 FK506-binding protein 1A 84.80% 97.05%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.80% 93.00%
CHEMBL206 P03372 Estrogen receptor alpha 84.46% 97.64%
CHEMBL1937 Q92769 Histone deacetylase 2 83.59% 94.75%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 83.30% 99.09%
CHEMBL221 P23219 Cyclooxygenase-1 82.39% 90.17%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.38% 91.71%
CHEMBL4616 Q92847 Ghrelin receptor 82.09% 92.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.04% 90.71%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 81.54% 96.69%
CHEMBL4447 Q9Y337 Kallikrein 5 81.37% 87.50%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 80.61% 95.48%

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.
Mesostemma dichotomum var. lanceolatum

Cross-Links

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PubChem 10079508
LOTUS LTS0248544
wikiData Q104991863