ITCMDBv1
IngredientID 37457

10-deactyltaxol b

C43H51NO13

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Herb: 2Ingredient: 1Target: 5Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
37457
Core Entity Id
56277
Source Entity Count
1
Preferred Name
10-deactyltaxol b
Name En
Pubchem Id
6440548
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)O)C)OC(=O)C6=CC=CC=C6)O)O
Molecular Formula
C43H51NO13
Molecular Weight
789.8750
Inchikey
ADDGUHVEJPNWQZ-GJKIWTKTSA-N
Inchi
InChI=1S/C43H51NO13/c1-8-22(2)37(50)44-31(25-15-11-9-12-16-25)33(48)39(52)55-27-20-43(53)36(56-38(51)26-17-13-10-14-18-26)34-41(7,35(49)32(47)30(23(27)3)40(43,5)6)28(46)19-29-42(34,21-54-29)57-24(4)45/h8-18,27-29,31-34,36,46-48,53H,19-21H2,1-7H3,(H,44,50)/b22-8+/t27-,28-,29+,31-,32+,33+,34-,36-,41+,42-,43+/m0/s1
Isomeric Smiles
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]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)O)C)OC(=O)C6=CC=CC=C6)O)O
Cas Id
Ob Score
Mol Logp
2.8173
Num H Donors
5
Num H Acceptors
13
Num Rotatable Bonds
9
Drug Likeness
0.1070
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
10-Deacetyltaxol B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-Deacetyltaxol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-Deactyltaxol B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-Deactyltaxol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-deacetyltaxol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10-deacetyltaxol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
10-deactyltaxol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
10-deactyltaxol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
喜马拉雅红豆杉; 酱果紫杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
酱果紫杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIANG GUO ZI SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XI MA LA YA HONG DOU SHAN; JIANG GUO ZI SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
HimaIayan Yew ; Common Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
10-Deacetyl Cephalomannine
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-Deacetylcephalomannine
Role
alias
Source
HERB_v2
Preferred
No
Name
10-Deacetyltaxol B
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-Deacetyltaxol-B
Role
alias
Source
HERB_v2
Preferred
No
Name
10-deactyltaxol b
Role
alias
Source
TCMBank
Preferred
No
Name
10beta-Deacetylcephalomanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
10beta-Deacetylcephalomanine
Role
alias
Source
HERB_v2
Preferred
No
Name
76429-85-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
76429-85-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenepropanoic acid, alpha-hydroxy-beta-(((2E)-2-methyl-1-oxo-2-butenyl)amino)-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-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
Benzenepropanoic acid, alpha-hydroxy-beta-(((2E)-2-methyl-1-oxo-2-butenyl)amino)-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-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
DEACETYLTAXOL B, 10-(RG)
Role
alias
Source
itcmdb_public
Preferred
No
Name
DEACETYLTAXOL B, 10-(RG)
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-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
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-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
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

10-Deacetyltaxol B喜马拉雅红豆杉; 酱果紫杉酱果紫杉JIANG GUO ZI SHANXI MA LA YA HONG DOU SHAN; JIANG GUO ZI SHANCommon YewHimaIayan Yew ; Common Yew10-Deacetyl Cephalomannine10-Deacetylcephalomannine10-Deacetyltaxol-B10beta-Deacetylcephalomanine76429-85-1Benzenepropanoic acid, alpha-hydroxy-beta-(((2E)-2-methyl-1-oxo-2-butenyl)amino)-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR,betaS)-DEACETYLTAXOL B, 10-(RG)[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-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

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN000090HBIN000096
Npass
NPC453583NPC49524
Tcmid
304764783
Pub Chem
6440548
Tcmbank
TCMBANKIN049377TCMBANKIN055624TCMBANKIN059370
Etcm Ingredient
10-Deacetyltaxol B10-Deactyltaxol B
Itcmdb Generated
ITX-INGREDIENT-0E23A12E6528ITX-INGREDIENT-3D55E520C1F9ITX-INGREDIENT-555BEF4DCE52ITX-INGREDIENT-5ECC50125598

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C43H51NO13/c1-8-22(2)37(50)44-31(25-15-11-9-12-16-25)33(48)39(52)55-27-20-43(53)36(56-38(51)26-17-13-10-14-18-26)34-41(7,35(49)32(47)30(23(27)3)40(43,5)6)28(46)19-29-42(34,21-54-29)57-24(4)45/h8-18,27-29,31-34,36,46-48,53H,19-21H2,1-7H3,(H,44,50)/b22-8+/t27-,28-,29+,31-,32+,33+,34-,36-,41+,42-,43+/m0/s1
Mol Wt
789.8750000000003
Smiles
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)O)C)OC(=O)C6=CC=CC=C6)O)O[C@@]12(C([H])([H])[H])[C@]([H])([C@]([H])(OC(=O)c3c([H])c([H])c([H])c([H])c3[H])[C@@]4(O[H])C(C([H])([H])[H])(C([H])([H])[H])C(=C(C([H])([H])[H])[C@@]([H])(OC([C@]([H])(O[H])[C@]([H])(c5c([H])c([H])c ([H])c([H])c5[H])N([H])C(=O)\C(=C([H])\C([H])([H])[H])\C([H])([H])[H])=O)C4([H])[H])[C@@]([H])(O[H])C1=O)[C@@]6(OC(=O)C([H])([H])[H])[C@]([H])(OC6([H])[H])C([H])([H])[C@]2([H])O[H]
Mol Log P
2.817300000000001
In Ch Ikey
ADDGUHVEJPNWQZ-GJKIWTKTSA-N
Tcm Name
喜马拉雅红豆杉; 酱果紫杉酱果紫杉
Tcm Name2
JIANG GUO ZI SHANXI MA LA YA HONG DOU SHAN; JIANG GUO ZI SHAN
Mol2 Path
/TCM_database/2003_3d_all/1988.mol2/TCM_database/2007_3d_all/04784.mol2
Reference
662
Num Hdonors
5
Tcm Name En
Common YewHimaIayan Yew ; Common Yew
Drug Likeness
0.107
Num Hacceptors
13
Isomeric Smiles
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]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)O)C)OC(=O)C6=CC=CC=C6)O)O
Canonical Smiles
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)O)C)OC(=O)C6=CC=CC=C6)O)O
Herb Alias Names
10-Deacetylcephalomannine76429-85-110-Deacetyl Cephalomannine10beta-Deacetylcephalomanine[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-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] benzoateBenzenepropanoic acid, alpha-hydroxy-beta-(((2E)-2-methyl-1-oxo-2-butenyl)amino)-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR,betaS)-DEACETYLTAXOL B, 10-(RG)Benzenepropanoic acid, alpha-hydroxy-beta-[[(2E)-2-methyl-1-oxo-2-butenyl]amino]-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (alphaR,betaS)-10-Deacetyltaxol-B
Molecular Weight
773.340789.340
Molecular Weight
789.9 g/mol
Molecular Formula
C43H51NO12C43H51NO13
Molecular Formula
C43H51NO13
Molecular Formula
C43H51NO13
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.9690.971
Quantitative Estimate Of Drug Likeness（Qed）
0.1370.152