ITCMDBv1
IngredientID 14062

Taxol b

C45H53NO14

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Herb: 8Ingredient: 1Target: 1Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14062
Core Entity Id
18798
Source Entity Count
1
Preferred Name
Taxol b
Name En
Pubchem Id
138113413
Smiles Canonical
C1(C(C([H])([H])[H])(C([H])([H])[H])[C@](O[H])([C@@]([H])(OC(=O)c2c([H])c([H])c([H])c([H])c2[H])[C@]([H])([C@@]3(OC(C([H])([H])[H])=O)[C@]([H])(OC3([H])[H])C([H])([H])[C@@]4(O[H])[H])[C@]4(C([H])([H]) [H])C(=O)[C@]1([H])OC(=O)C([H])([H])[H])C([H])([H])[C@]5([H])OC(=O)[C@@]([H])(O[H])[C@@]([H])(c6c([H])c([H])c([H])c([H])c6[H])N([H])C(=O)\C(\C([H])([H])[H])=C([H])\C([H])([H])[H])=C5C([H])([H])[H]
Molecular Formula
C45H53NO14
Molecular Weight
831.9120
Inchikey
DBXFAPJCZABTDR-WBYYIXQISA-N
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
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)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O
Cas Id
Ob Score
Mol Logp
3.3881
Num H Donors
4
Num H Acceptors
14
Num Rotatable Bonds
10
Drug Likeness
0.1170
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Cephalomannine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cephalomannine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cephalomannine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Taxol B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Taxol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Taxol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Taxol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cephalomannine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
海南粗榧
Role
TCM_name
Source
TCMBank
Preferred
No
Name
酱果紫杉;喜马拉雅红豆杉;云南红豆杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI NAN CU FEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
JIANG GUO ZI SHAN;XI MA LA YA HONG DOU SHAN;YUN NAN HONG DOU SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Yewl;Himalayan Yew;Yunnan Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Hainan Plumyew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
71610-00-9
Role
alias
Source
HERB_v2
Preferred
No
Name
71610-00-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
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-7,11-METHANO-1H-CYCLODECA(3,4)BENZ(1,2-B)OXET-9-YL ESTER, (.ALPHA.R,.BETA.S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
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-7,11-METHANO-1H-CYCLODECA(3,4)BENZ(1,2-B)OXET-9-YL ESTER, (.ALPHA.R,.BETA.S)-
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)-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
Benzenepropanoic acid, alpha-hydroxy-beta-(((2E)-2-methyl-1-oxo-2-butenyl)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
Cephalomannine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cephalomannine
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD01075131
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD01075131
Role
alias
Source
itcmdb_public
Preferred
No
Name
N799XED1KL
Role
alias
Source
HERB_v2
Preferred
No
Name
N799XED1KL
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 318735
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 318735
Role
alias
Source
itcmdb_public
Preferred
No
Name
Taxol B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Taxol B
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-N799XED1KL
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-N799XED1KL
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Cephalomannine海南粗榧酱果紫杉;喜马拉雅红豆杉;云南红豆杉HAI NAN CU FEIJIANG GUO ZI SHAN;XI MA LA YA HONG DOU SHAN;YUN NAN HONG DOU SHANCommon Yewl;Himalayan Yew;Yunnan YewHainan Plumyew71610-00-9BENZENEPROPANOIC 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-7,11-METHANO-1H-CYCLODECA(3,4)BENZ(1,2-B)OXET-9-YL ESTER, (.ALPHA.R,.BETA.S)-Benzenepropanoic acid, alpha-hydroxy-beta-(((2E)-2-methyl-1-oxo-2-butenyl)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)-MFCD01075131N799XED1KLNSC 318735UNII-N799XED1KL

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN020109HBIN045706
Tcmid
207963402
Pub Chem
13811341352818196436208
Tcmbank
TCMBANKIN003484TCMBANKIN016453TCMBANKIN052320TCMBANKIN054617
Etcm Ingredient
CephalomannineTaxol B
Itcmdb Generated
ITX-INGREDIENT-567B436AF168ITX-INGREDIENT-BA112B87B30DITX-INGREDIENT-CF6F00F2E0FAITX-INGREDIENT-ECA0D3EBFC33

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
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
Mol Wt
831.9120000000003
Smiles
C1(C(C([H])([H])[H])(C([H])([H])[H])[C@](O[H])([C@@]([H])(OC(=O)c2c([H])c([H])c([H])c([H])c2[H])[C@]([H])([C@@]3(OC(C([H])([H])[H])=O)[C@]([H])(OC3([H])[H])C([H])([H])[C@@]4(O[H])[H])[C@]4(C([H])([H]) [H])C(=O)[C@]1([H])OC(=O)C([H])([H])[H])C([H])([H])[C@]5([H])OC(=O)[C@@]([H])(O[H])[C@@]([H])(c6c([H])c([H])c([H])c([H])c6[H])N([H])C(=O)\C(\C([H])([H])[H])=C([H])\C([H])([H])[H])=C5C([H])([H])[H]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[C@@]1([H])(OC(=O)C([H])([H])[H])C(=C(C([H])([H])[H])[C@]([H])(OC(=O)[C@]([H])(O[H])[C@]([H])(N([H])C(=O)\C(\C([H])([H])[H])=C([H])\C([H])([H])[H])c2c([H])c([H])c([H])c([H])c2[H])C3([H])[H])C(C([H])([ H])[H])(C([H])([H])[H])[C@]3(O[H])[C@]([H])(OC(c4c([H])c([H])c([H])c([H])c4[H])=O)[C@]([H])([C@@]5(OC(=O)C([H])([H])[H])[C@]([H])(OC5([H])[H])C([H])([H])[C@]6([H])O[H])[C@]6(C([H])([H])[H])C1=O
Mol Log P
3.388100000000002
In Ch Ikey
DBXFAPJCZABTDR-WBYYIXQISA-N
Tcm Name
海南粗榧酱果紫杉;喜马拉雅红豆杉;云南红豆杉
Tcm Name2
HAI NAN CU FEIJIANG GUO ZI SHAN;XI MA LA YA HONG DOU SHAN;YUN NAN HONG DOU SHAN
Mol2 Path
/TCM_database/2003_3d_all/1293.mol2/TCM_database/2003_3d_all/8161.mol2
Reference
563, 662661, 4666
Num Hdonors
4
Tcm Name En
Common Yewl;Himalayan Yew;Yunnan YewHainan Plumyew
Drug Likeness
0.117
Num Hacceptors
14
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)OC(=O)C)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)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O
Herb Alias Names
71610-00-9Taxol BNSC 318735N799XED1KLMFCD01075131UNII-N799XED1KLNSC-318735BENZENEPROPANOIC 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-7,11-METHANO-1H-CYCLODECA(3,4)BENZ(1,2-B)OXET-9-YL ESTER, (.ALPHA.R,.BETA.S)-Benzenepropanoic acid, alpha-hydroxy-beta-(((2E)-2-methyl-1-oxo-2-butenyl)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)-
Molecular Weight
831.350
Molecular Weight
831.9 g/mol
Molecular Formula
C45H53NO14
Molecular Formula
C45H53NO14
Molecular Formula
C45H53NO14
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.7950.933
Quantitative Estimate Of Drug Likeness（Qed）
0.166