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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27243
- Core Entity Id
- 33466
- Source Entity Count
- 1
- Preferred Name
- N-debenzoyl-n-cinnamoyltaxol
- Name En
- Pubchem Id
- 10373467
- Smiles Canonical
- CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C=CC6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
- Molecular Formula
- C49H53NO14
- Molecular Weight
- 879.9560
- Inchikey
- SESDEFPIFUOEIX-UFWAFWIVSA-N
- Inchi
- InChI=1S/C49H53NO14/c1-27-33(62-45(58)39(55)38(31-18-12-8-13-19-31)50-36(54)23-22-30-16-10-7-11-17-30)25-49(59)43(63-44(57)32-20-14-9-15-21-32)41-47(6,34(53)24-35-48(41,26-60-35)64-29(3)52)42(56)40(61-28(2)51)37(27)46(49,4)5/h7-23,33-35,38-41,43,53,55,59H,24-26H2,1-6H3,(H,50,54)/b23-22+/t33-,34-,35+,38-,39+,40+,41-,43-,47+,48-,49+/m0/s1
- Isomeric Smiles
- CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)/C=C/C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.1353
- Num H Donors
- 4
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-Debenzoyl-N-cinnamoyltaxol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-debenzoyl-n-cinnamoyltaxol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-debenzoyl-n-cinnamoyltaxol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
n-debenzoyl-n-cinnamoyltaxol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(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-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (alphaR,betaS)-alpha-hydroxy-beta-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]amino]benzenepropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(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-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (alphaR,betaS)-alpha-hydroxy-beta-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]amino]benzenepropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
219783-77-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
219783-77-4
Role
alias
Source
HERB_v2
Preferred
No
Name
4,10beta-bis(acetyloxy)-1,7beta-dihydroxy-13alpha-[[(2R,3S)-2-hydroxy-3-phenyl-3-[[(2E)-3-phenylprop-2-enoyl]amino]propanoyl]oxy]-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
4,10beta-bis(acetyloxy)-1,7beta-dihydroxy-13alpha-[[(2R,3S)-2-hydroxy-3-phenyl-3-[[(2E)-3-phenylprop-2-enoyl]amino]propanoyl]oxy]-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenepropanoic acid, a-hydroxy-ss-[[(2E)-1-oxo-3-phenyl-2-propen-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-7,11-methano
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenepropanoic acid, a-hydroxy-ss-[[(2E)-1-oxo-3-phenyl-2-propen-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-7,11-methano
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenepropanoic acid, alpha-hydroxy-beta-[[(2E)-1-oxo-3-phenyl-2-propen-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-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (alphaR,betaS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenepropanoic acid, alpha-hydroxy-beta-[[(2E)-1-oxo-3-phenyl-2-propen-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-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (alphaR,betaS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL500509
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL500509
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Cinnamoyl-N-debenzoylpaclitaxel
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Cinnamoyl-N-debenzoylpaclitaxel
Role
alias
Source
itcmdb_public
Preferred
No
Name
Paclitaxel IMpurity O
Role
alias
Source
HERB_v2
Preferred
No
Name
Paclitaxel Impurity O
Role
alias
Source
itcmdb_public
Preferred
No
Name
Paclitaxel Impurity O [EP Impurity]
Role
alias
Source
HERB_v2
Preferred
No
Name
Paclitaxel Impurity O [EP Impurity]
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZRT3N9KLH4
Role
alias
Source
HERB_v2
Preferred
No
Name
ZRT3N9KLH4
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(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-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (alphaR,betaS)-alpha-hydroxy-beta-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]amino]benzenepropanoate219783-77-44,10beta-bis(acetyloxy)-1,7beta-dihydroxy-13alpha-[[(2R,3S)-2-hydroxy-3-phenyl-3-[[(2E)-3-phenylprop-2-enoyl]amino]propanoyl]oxy]-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoateBenzenepropanoic acid, a-hydroxy-ss-[[(2E)-1-oxo-3-phenyl-2-propen-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-7,11-methanoBenzenepropanoic acid, alpha-hydroxy-beta-[[(2E)-1-oxo-3-phenyl-2-propen-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-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (alphaR,betaS)-CHEMBL500509N-Cinnamoyl-N-debenzoylpaclitaxelPaclitaxel IMpurity OPaclitaxel Impurity O [EP Impurity]ZRT3N9KLH4
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036474
Npass
NPC22933
Tcmid
4804
Pub Chem
10373467
Tcmbank
TCMBANKIN030163
Etcm Ingredient
N-Debenzoyl-N-cinnamoyltaxol
Itcmdb Generated
ITX-INGREDIENT-08651F5AD196
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C49H53NO14/c1-27-33(62-45(58)39(55)38(31-18-12-8-13-19-31)50-36(54)23-22-30-16-10-7-11-17-30)25-49(59)43(63-44(57)32-20-14-9-15-21-32)41-47(6,34(53)24-35-48(41,26-60-35)64-29(3)52)42(56)40(61-28(2)51)37(27)46(49,4)5/h7-23,33-35,38-41,43,53,55,59H,24-26H2,1-6H3,(H,50,54)/b23-22+/t33-,34-,35+,38-,39+,40+,41-,43-,47+,48-,49+/m0/s1
Mol Wt
879.9560000000004
Smiles
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C=CC6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
Mol Log P
4.135300000000004
In Ch Ikey
SESDEFPIFUOEIX-UFWAFWIVSA-N
Num Hdonors
4
Drug Likeness
0.092
Num Hacceptors
14
Isomeric Smiles
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)/C=C/C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
Canonical Smiles
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C=CC6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
Herb Alias Names
Paclitaxel IMpurity O219783-77-4ZRT3N9KLH4CHEMBL500509N-Cinnamoyl-N-debenzoylpaclitaxelPaclitaxel Impurity O [EP Impurity]4,10beta-bis(acetyloxy)-1,7beta-dihydroxy-13alpha-[[(2R,3S)-2-hydroxy-3-phenyl-3-[[(2E)-3-phenylprop-2-enoyl]amino]propanoyl]oxy]-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate(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-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (alphaR,betaS)-alpha-hydroxy-beta-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]amino]benzenepropanoateBenzenepropanoic acid, alpha-hydroxy-beta-[[(2E)-1-oxo-3-phenyl-2-propen-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-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (alphaR,betaS)-Paclitaxel Impurity OBenzenepropanoic acid, a-hydroxy-ss-[[(2E)-1-oxo-3-phenyl-2-propen-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-7,11-methano
Molecular Weight
879.350
Molecular Formula
C49H53NO14
Molecular Formula
C49H53NO14
Molecular Formula
C49H53NO14
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.941
Quantitative Estimate Of Drug Likeness（Qed）
0.130