CEPHALOMANNINE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C45H53NO14
Molecular Weight	831.9006
Optical Activity	UNSPECIFIED
Defined Stereocenters	11 / 11
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)C(\C)=C\C)C6=CC=CC=C6

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	831.9006
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	11 / 11
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Targets

Primary Target	Pharmacology	Potency
DNA polymerase alpha catalytic subunit 1 Target ID: P09884 Gene ID: 5422.0 Gene Symbol: POLA1 Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/15110841	Inhibitor 8297	31.0 µM [IC50]
cell proliferation 28 Target ID: GO:0008283 Sources: https://www.jstage.jst.go.jp/article/jelectroph/62/1/62_17/_article	Inhibitor 8297
Cytochrome P450 3A4 127 Target ID: P08684 Gene ID: 1576.0 Gene Symbol: CYP3A4 Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/18039807	Substrate 661

Substance Class	Chemical Created by `admin` on `Sat Dec 16 18:44:58 UTC 2023` Edited by `admin` on `Sat Dec 16 18:44:58 UTC 2023`
Record UNII	N799XED1KL
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CEPHALOMANNINE

Common Name

English

PACLITAXEL RELATED COMPOUND A

Preferred Name

English

PACLITAXEL IMPURITY B [EP IMPURITY]

Common 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

4,10β-bis(acetyloxy)-1,7β-dihydroxy-13α-[[(2R,3S)-2-hydroxy-3-[[(2E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy]-9-oxo-5β,20-epoxytax-11-en-2α-yl benzoate

Systematic Name

English

Classification Tree Code System Code

NCI_THESAURUS

C1490