ITCMDBv1
IngredientID 37445

10-deacetyl-10-glycolylbaccatin iv

C28H40O12

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Herb: 3Ingredient: 1Target: 2Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
37445
Core Entity Id
56256
Source Entity Count
1
Preferred Name
10-deacetyl-10-glycolylbaccatin iv
Name En
Pubchem Id
102216734
Smiles Canonical
CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)O
Molecular Formula
C28H40O12
Molecular Weight
568.6160
Inchikey
JJAWOGHJFADXHB-WIVJNIQDSA-N
Inchi
InChI=1S/C28H40O12/c1-12-17(33)10-27(25(6,7)35)20(12)21(34)23(38-14(3)30)26(8)18(37-13(2)29)9-19-28(11-36-19,40-16(5)32)22(26)24(27)39-15(4)31/h17-19,21-24,33-35H,9-11H2,1-8H3/t17-,18-,19+,21+,22-,23-,24-,26+,27-,28-/m0/s1
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)O
Cas Id
Ob Score
Mol Logp
0.7213
Num H Donors
3
Num H Acceptors
12
Num Rotatable Bonds
5
Drug Likeness
0.2410
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
10-Deacetyl-10-glycolylbaccatin IV
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-Deacetyl-10-glycolylbaccatin IV
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-deacetyl-10-glycolylbaccatin iv
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10-deacetyl-10-glycolylbaccatin iv
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
加拿大红豆杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIA NA DA HONG DOU SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Canadian Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,9,16-triacetyloxy-5,8-dihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo(8.6.0.03,7.013,16)hexadec-6-en-11-yl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
10,13-deacetyl-abeo-baccatin IV
Role
alias
Source
itcmdb_public
Preferred
No
Name
10,13-deacetyl-abeo-baccatin IV
Role
alias
Source
HERB_v2
Preferred
No
Name
155969-76-9
Role
alias
Source
HERB_v2
Preferred
No
Name
155969-76-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201347700
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201347700
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,9,16-triacetyloxy-5,8-dihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Taxacustin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
taxacustin
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

加拿大红豆杉JIA NA DA HONG DOU SHANCanadian Yew((1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,9,16-triacetyloxy-5,8-dihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo(8.6.0.03,7.013,16)hexadec-6-en-11-yl) acetate10,13-deacetyl-abeo-baccatin IV155969-76-9DTXSID201347700[(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,9,16-triacetyloxy-5,8-dihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] acetateTaxacustin

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN000080HBIN045600
Tcmid
474320723
Pub Chem
102216734102115826
Tcmbank
TCMBANKIN026168TCMBANKIN059793TCMBANKIN017673
Etcm Ingredient
10-Deacetyl-10-glycolylbaccatin IVTaxacustin
Itcmdb Generated
ITX-INGREDIENT-42992A07FEB1ITX-INGREDIENT-B8720B8C0221ITX-INGREDIENT-393EB3B85C19

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C28H40O12/c1-12-17(33)10-27(25(6,7)35)20(12)21(34)23(38-14(3)30)26(8)18(37-13(2)29)9-19-28(11-36-19,40-16(5)32)22(26)24(27)39-15(4)31/h17-19,21-24,33-35H,9-11H2,1-8H3/t17-,18-,19+,21+,22-,23-,24-,26+,27-,28-/m0/s1
Mol Wt
568.6160000000004
Smiles
CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)O
Mol Log P
0.7213000000000014
In Ch Ikey
JJAWOGHJFADXHB-WIVJNIQDSA-N
Tcm Name
加拿大红豆杉
Tcm Name2
JIA NA DA HONG DOU SHAN
Mol2 Path
/TCM_database/2007_3d_all/04744.mol2
Reference
3958
Num Hdonors
3
Tcm Name En
Canadian Yew
Drug Likeness
0.241
Num Hacceptors
12
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)O
Canonical Smiles
CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)O
Herb Alias Names
10,13-deacetyl-abeo-baccatin IV((1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,9,16-triacetyloxy-5,8-dihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo(8.6.0.03,7.013,16)hexadec-6-en-11-yl) acetate[(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,9,16-triacetyloxy-5,8-dihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] acetateDTXSID201347700155969-76-9
Molecular Weight
668.270
Molecular Weight
568.6 g/mol
Molecular Formula
C32H44O15
Molecular Formula
C28H40O12
Molecular Formula
C28H40O12
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.078
Quantitative Estimate Of Drug Likeness（Qed）
0.219