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dimethyl (1S,5S,13S,14S,15E,18S,19S,26S,27S,30E,31S,32S)-15,30-di(ethylidene)-22-hydroxy-24-oxo-20,25-dioxa-12,17,28,33-tetrazatridecacyclo[26.11.2.25,17.114,18.127,31.01,26.02,23.04,21.05,19.06,11.012,19.026,33.034,39]pentatetraconta-2,4(21),6,8,10,22,34,36,38-nonaene-13,32-dicarboxylate

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 192d43c5-9a81-4ddb-a404-919a3f79d682
Taxonomy Alkaloids and derivatives > Pleiocarpaman alkaloids
IUPAC Name dimethyl (1S,5S,13S,14S,15E,18S,19S,26S,27S,30E,31S,32S)-15,30-di(ethylidene)-22-hydroxy-24-oxo-20,25-dioxa-12,17,28,33-tetrazatridecacyclo[26.11.2.25,17.114,18.127,31.01,26.02,23.04,21.05,19.06,11.012,19.026,33.034,39]pentatetraconta-2,4(21),6,8,10,22,34,36,38-nonaene-13,32-dicarboxylate
SMILES (Canonical) CC=C1CN2CCC34C5=CC=CC=C5N6C3(C2CC1C6C(=O)OC)OC(=O)C7=C(C8=C(C=C47)C91CCN2CC(=CC)C3CC2C9(O8)N(C3C(=O)OC)C2=CC=CC=C12)O
SMILES (Isomeric) C/C=C\1/CN2CC[C@]34C5=CC=CC=C5N6[C@]3([C@@H]2C[C@@H]1[C@H]6C(=O)OC)OC(=O)C7=C(C8=C(C=C47)[C@@]91CCN2C/C(=C/C)/[C@@H]3C[C@H]2[C@]9(O8)N([C@@H]3C(=O)OC)C2=CC=CC=C12)O
InChI InChI=1S/C47H46N4O8/c1-5-24-22-48-18-16-45-29-12-8-10-14-33(29)50-37(42(54)56-3)26(24)19-34(48)46(45,50)58-40-31(45)21-30-36(39(40)52)41(53)59-47-35-20-27-25(6-2)23-49(35)17-15-44(30,47)28-11-7-9-13-32(28)51(47)38(27)43(55)57-4/h5-14,21,26-27,34-35,37-38,52H,15-20,22-23H2,1-4H3/b24-5-,25-6-/t26-,27-,34-,35-,37-,38-,44+,45-,46+,47+/m0/s1
InChI Key KPBHIHSIHGSYNE-JEXWOTFPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C47H46N4O8
Molecular Weight 794.90 g/mol
Exact Mass 794.33156444 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 4.75
H-Bond Acceptor 12
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of dimethyl (1S,5S,13S,14S,15E,18S,19S,26S,27S,30E,31S,32S)-15,30-di(ethylidene)-22-hydroxy-24-oxo-20,25-dioxa-12,17,28,33-tetrazatridecacyclo[26.11.2.25,17.114,18.127,31.01,26.02,23.04,21.05,19.06,11.012,19.026,33.034,39]pentatetraconta-2,4(21),6,8,10,22,34,36,38-nonaene-13,32-dicarboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8911 89.11%
Caco-2 - 0.8063 80.63%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6236 62.36%
OATP2B1 inhibitior - 0.7325 73.25%
OATP1B1 inhibitior + 0.8143 81.43%
OATP1B3 inhibitior + 0.9079 90.79%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9937 99.37%
P-glycoprotein inhibitior + 0.8292 82.92%
P-glycoprotein substrate + 0.6966 69.66%
CYP3A4 substrate + 0.7196 71.96%
CYP2C9 substrate - 0.6044 60.44%
CYP2D6 substrate - 0.8250 82.50%
CYP3A4 inhibition - 0.9138 91.38%
CYP2C9 inhibition - 0.8186 81.86%
CYP2C19 inhibition - 0.8264 82.64%
CYP2D6 inhibition - 0.8558 85.58%
CYP1A2 inhibition - 0.8221 82.21%
CYP2C8 inhibition + 0.7851 78.51%
CYP inhibitory promiscuity - 0.8922 89.22%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5311 53.11%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9163 91.63%
Skin irritation - 0.7571 75.71%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8479 84.79%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5481 54.81%
skin sensitisation - 0.8668 86.68%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.4869 48.69%
Acute Oral Toxicity (c) III 0.7300 73.00%
Estrogen receptor binding + 0.8597 85.97%
Androgen receptor binding + 0.7789 77.89%
Thyroid receptor binding + 0.6690 66.90%
Glucocorticoid receptor binding + 0.8152 81.52%
Aromatase binding + 0.5731 57.31%
PPAR gamma + 0.8025 80.25%
Honey bee toxicity - 0.6886 68.86%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9628 96.28%

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 99.25% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.97% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.57% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.13% 94.45%
CHEMBL4208 P20618 Proteasome component C5 91.84% 90.00%
CHEMBL240 Q12809 HERG 91.77% 89.76%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.41% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.86% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.36% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.74% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.88% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.22% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.33% 97.14%
CHEMBL2535 P11166 Glucose transporter 85.16% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 83.87% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.13% 82.69%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.10% 82.38%

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.
Alstonia angustifolia

Cross-Links

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PubChem 134716649
LOTUS LTS0148640
wikiData Q105144092