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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38373
- Core Entity Id
- 64179
- Source Entity Count
- 1
- Preferred Name
- 13-epi-10-deacetylbaccatin iii
- Name En
- Pubchem Id
- 5317065
- Smiles Canonical
- CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O
- Molecular Formula
- C29H36O10
- Molecular Weight
- 544.5970
- Inchikey
- YWLXLRUDGLRYDR-LHDQCKIRSA-N
- Inchi
- InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18+,19-,21-,22+,24+,27-,28+,29-/m1/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]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.0818
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
13-Epi-10-deacetylbaccatin III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
13-epi-10-deacetylbaccatin iii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13-epi-10-deacetylbaccatin iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
13-epi-10-deacetylbaccatin iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-10-Deacetyl-13-epibaccatin III
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-10-Deacetyl-13-epibaccatin III
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-Epi-10-deacetylbaccatin III
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-epi-10-DAB
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-epi-10-DAB
Role
alias
Source
HERB_v2
Preferred
No
Name
13-epi-10-Deacetyl Baccatin III
Role
alias
Source
HERB_v2
Preferred
No
Name
172018-16-5
Role
alias
Source
HERB_v2
Preferred
No
Name
172018-16-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20415718
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20415718
Role
alias
Source
itcmdb_public
Preferred
No
Name
Docetaxel Impurity 3
Role
alias
Source
HERB_v2
Preferred
No
Name
Docetaxel Impurity 3
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-1,9,12,15-tetrahydroxy-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,15R)-4-acetyloxy-1,9,12,15-tetrahydroxy-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
Name
[2aR-(2aa,4ss,4ass,6ss,9ss,11a,12a,12aa,12ba)]-12b-(Acetyloxy)-12-(benzoyloxy)- 1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
[2aR-(2aa,4ss,4ass,6ss,9ss,11a,12a,12aa,12ba)]-12b-(Acetyloxy)-12-(benzoyloxy)- 1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
[2aR-(2aalpha,4beta,4abeta,6beta,9beta,11alpha,12alpha,12aalpha,12balpha)]-12b-(Acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
[2aR-(2aalpha,4beta,4abeta,6beta,9beta,11alpha,12alpha,12aalpha,12balpha)]-12b-(Acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-Deacetyl baccatin III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-deacetyl baccatin iii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-DB III
Role
alias
Source
HERB_v2
Preferred
No
Name
10-Deacetylbaccatin
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-Deacetylbaccatin III
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-Deacetylbaccatine III
Role
alias
Source
HERB_v2
Preferred
No
Name
32981-86-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
4K6EWW2Z45
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:18193
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4K6EWW2Z45
Role
alias
Source
HERB_v2
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
Common Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-10-Deacetyl-13-epibaccatin III13-epi-10-DAB13-epi-10-Deacetyl Baccatin III172018-16-5DTXSID20415718Docetaxel Impurity 3[(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate[2aR-(2aa,4ss,4ass,6ss,9ss,11a,12a,12aa,12ba)]-12b-(Acetyloxy)-12-(benzoyloxy)- 1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one[2aR-(2aalpha,4beta,4abeta,6beta,9beta,11alpha,12alpha,12aalpha,12balpha)]-12b-(Acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one10-Deacetyl baccatin III10-DB III10-Deacetylbaccatin10-Deacetylbaccatin III10-Deacetylbaccatine III32981-86-54K6EWW2Z45CHEBI:18193UNII-4K6EWW2Z45酱果紫杉JIANG GUO ZI SHANCommon Yew
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001232HBIN000086
Tcmid
68794721
Pub Chem
531706510995177154272
Tcmbank
TCMBANKIN000299TCMBANKIN028137TCMBANKIN055860
Etcm Ingredient
13-Epi-10-deacetylbaccatin III10-Deacetyl baccatin III
Itcmdb Generated
ITX-INGREDIENT-DABE024B0AE5ITX-INGREDIENT-D4030D999B88ITX-INGREDIENT-1DFF0C3472A7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18+,19-,21-,22+,24+,27-,28+,29-/m1/s1
Mol Wt
544.5970000000003
Smiles
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O
Mol Log P
1.0818
In Ch Ikey
YWLXLRUDGLRYDR-LHDQCKIRSA-N
Tcm Name
酱果紫杉
Tcm Name2
JIANG GUO ZI SHAN
Mol2 Path
/TCM_database/2003_3d_all/2736.mol2
Reference
662
Num Hdonors
4
Tcm Name En
Common Yew
Drug Likeness
0.32
Num Hacceptors
10
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]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O
Canonical Smiles
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O
Herb Alias Names
13-epi-10-DAB172018-16-513-epi-10-Deacetyl Baccatin III[(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoateDocetaxel Impurity 3[2aR-(2aa,4ss,4ass,6ss,9ss,11a,12a,12aa,12ba)]-12b-(Acetyloxy)-12-(benzoyloxy)- 1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one13-epi-10-DAB(-)-10-Deacetyl-13-epibaccatin III13-Epi-10-deacetylbaccatin IIIDTXSID20415718[2aR-(2aalpha,4beta,4abeta,6beta,9beta,11alpha,12alpha,12aalpha,12balpha)]-12b-(Acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one
Molecular Weight
544.230
Molecular Weight
544.6 g/mol
Molecular Formula
C29H36O10
Molecular Formula
C29H36O10
Molecular Formula
C29H36O10
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.752
Quantitative Estimate Of Drug Likeness（Qed）
0.373