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Cephalomannine

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 ff0514b9-8f7b-4d50-bd8d-4aef005c39cb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILES (Canonical) CC=C(C)C(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)O)(C(=O)C(C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O
SMILES (Isomeric) C/C=C(\C)/C(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H](C4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O
InChI InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36?,38-,43+,44-,45+/m0/s1
InChI Key DBXFAPJCZABTDR-UJLUYDJNSA-N
Popularity 157 references in papers

Physical and Chemical Properties

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Molecular Formula C45H53NO14
Molecular Weight 831.90 g/mol
Exact Mass 831.34660536 g/mol
Topological Polar Surface Area (TPSA) 221.00 Ų
XlogP 2.00

Synonyms

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CHEBI:3536
71610-00-9
Taxol B
MLS001097651
CHEMBL1397662
SCHEMBL12887366
Cephalomannine, analytical standard
HMS2267G09
AKOS015960518
AKOS037515801
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Cephalomannine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL1293277 O15118 Niemann-Pick C1 protein 707.9 nM
 Potency
 via Super-PRED
CHEMBL1293294 P51151 Ras-related protein Rab-9A 100 nM
 Potency
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL221 P23219 Cyclooxygenase-1 99.87% 90.17%
CHEMBL2581 P07339 Cathepsin D 98.61% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.60% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.30% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.64% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.08% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 93.07% 95.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.30% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.76% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 90.47% 91.19%
CHEMBL2535 P11166 Glucose transporter 90.21% 98.75%
CHEMBL5028 O14672 ADAM10 90.20% 97.50%
CHEMBL1951 P21397 Monoamine oxidase A 90.04% 91.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 90.04% 83.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.66% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.50% 89.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.49% 94.62%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.77% 96.47%
CHEMBL4302 P08183 P-glycoprotein 1 87.66% 92.98%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.23% 96.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.12% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.18% 97.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.93% 94.08%
CHEMBL4267 P37173 TGF-beta receptor type II 85.17% 88.18%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.00% 99.17%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 84.66% 89.44%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.49% 82.69%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.69% 89.34%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.17% 97.14%
CHEMBL4208 P20618 Proteasome component C5 81.12% 90.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.86% 92.67%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.72% 80.00%

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.
Corylus avellana
Dioscorea communis
Taxus baccata
Taxus brevifolia
Taxus canadensis
Taxus cuspidata
Taxus wallichiana
Taxus wallichiana var. chinensis

Cross-Links

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PubChem 5281819
LOTUS LTS0164359
wikiData Q27106124