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Details

Stereochemistry ACHIRAL
Molecular Formula C45H53NO14
Molecular Weight 831.9023
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of CEPHALOMANNINE

SMILES

C/C(/[H])=C(\C)/C(=N[C@@]([H])(c1ccccc1)[C@]([H])(C(=O)O[C@@]2([H])C[C@]3([C@]([H])([C@@]4([H])[C@@](C)([C@]([H])(C[C@]5([H])[C@]4(CO5)OC(=O)C)O)C(=O)[C@@]([H])(C(=C2C)C3(C)C)OC(=O)C)OC(=O)c6ccccc6)O)O)O

InChI

InChIKey=DBXFAPJCZABTDR-WBYYIXQISA-N
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

HIDE SMILES / InChI

Molecular Formula C45H53NO14
Molecular Weight 831.9023
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 10 / 11
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Targets

Targets

Primary TargetPharmacologyConditionPotency
Target ID: P09884
Gene ID: 5422
Gene Symbol: POLA1
Target Organism: Homo sapiens (Human)
31 µM [IC50]
Target ID: P08684
Gene ID: 1576
Gene Symbol: CYP3A4
Target Organism: Homo sapiens (Human)
Substance Class Chemical
Created
by admin
on Sat Jun 26 14:27:43 UTC 2021
Edited
by admin
on Sat Jun 26 14:27:43 UTC 2021
Record UNII
N799XED1KL
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CEPHALOMANNINE
Common Name English
PACLITAXEL RELATED COMPOUND A
Preferred Name English
BENZENEPROPANOIC ACID, .ALPHA.-HYDROXY-.BETA.-(((2E)-2-METHYL-1-OXO-2-BUTEN-1-YL)AMINO)-, (2AR,4S,4AS,6R,9S,11S,12S,12AR,12BS)-6,12B-BIS(ACETYLOXY)-12-(BENZOYLOXY)-2A,3,4,4A,5,6,9,10,11,12,12A,12B-DODECAHYDRO-4,11-DIHYDROXY-4A,8,13,13-TETRAMETHYL-5-OXO-7
Systematic Name English
PACLITAXEL RELATED COMPOUND A [USP-RS]
Common Name English
NSC-318735
Code English
Classification Tree Code System Code
NCI_THESAURUS C1490
Created by admin on Sat Jun 26 14:27:43 UTC 2021 , Edited by admin on Sat Jun 26 14:27:43 UTC 2021
NCI_THESAURUS C67437
Created by admin on Sat Jun 26 14:27:43 UTC 2021 , Edited by admin on Sat Jun 26 14:27:43 UTC 2021
Code System Code Type Description
FDA UNII
N799XED1KL
Created by admin on Sat Jun 26 14:27:43 UTC 2021 , Edited by admin on Sat Jun 26 14:27:43 UTC 2021
PRIMARY
PUBCHEM
6436208
Created by admin on Sat Jun 26 14:27:43 UTC 2021 , Edited by admin on Sat Jun 26 14:27:43 UTC 2021
PRIMARY
CAS
71610-00-9
Created by admin on Sat Jun 26 14:27:43 UTC 2021 , Edited by admin on Sat Jun 26 14:27:43 UTC 2021
PRIMARY
USP_CATALOG
1491343
Created by admin on Sat Jun 26 14:27:43 UTC 2021 , Edited by admin on Sat Jun 26 14:27:43 UTC 2021
PRIMARY USP-RS
NCI_THESAURUS
C1430
Created by admin on Sat Jun 26 14:27:43 UTC 2021 , Edited by admin on Sat Jun 26 14:27:43 UTC 2021
PRIMARY
Related Record Type Details
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