ITCMDBv1
IngredientID 34626

Taxezopidin

C39H46O15

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34626
Core Entity Id
41678
Source Entity Count
1
Preferred Name
Taxezopidin
Name En
Pubchem Id
10078812
Smiles Canonical
CC(=O)OCC12C(CC(C(=C)C1C(C3CC(=O)C4(C(C3(CO4)C)(C(C2OC(=O)C)OC(=O)C)O)C)OC(=O)C)OC(=O)C=CC5=CC=CC=C5)OC(=O)C
Molecular Formula
C39H46O15
Molecular Weight
754.7820
Inchikey
YJLKXWCZWJGUAN-OILLXYFHSA-N
Inchi
InChI=1S/C39H46O15/c1-20-28(54-31(46)15-14-26-12-10-9-11-13-26)17-30(50-22(3)41)38(19-48-21(2)40)32(20)33(51-23(4)42)27-16-29(45)37(8)39(47,36(27,7)18-49-37)35(53-25(6)44)34(38)52-24(5)43/h9-15,27-28,30,32-35,47H,1,16-19H2,2-8H3/b15-14+/t27-,28-,30-,32-,33+,34-,35-,36-,37+,38+,39-/m0/s1
Isomeric Smiles
CC(=O)OC[C@@]12[C@H](C[C@@H](C(=C)[C@H]1[C@@H]([C@@H]3CC(=O)[C@@]4([C@@]([C@]3(CO4)C)([C@H]([C@@H]2OC(=O)C)OC(=O)C)O)C)OC(=O)C)OC(=O)/C=C/C5=CC=CC=C5)OC(=O)C
Cas Id
Ob Score
Mol Logp
2.5929
Num H Donors
1
Num H Acceptors
15
Num Rotatable Bonds
9
Drug Likeness
0.1670
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Taxezopidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Taxezopidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Taxezopidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Taxezopidine L
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Taxezopidine L
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Taxezopidine l
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Taxezopidine l
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
红豆杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
红豆杉;短叶红豆杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG DOU SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HONG DOU SHAN;DUAN YE HONG DOU SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Chinese Yew;Pacific Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
219749-76-5
Role
alias
Source
HERB_v2
Preferred
No
Name
219749-76-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Taxezopidine L
Role
alias
Source
HERB_v2
Preferred
No
Name
Taxezopidine L
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-Tetraacetyloxy-5-(acetyloxymethyl)-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-Tetraacetyloxy-5-(acetyloxymethyl)-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
taxezopidine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Taxezopidine L红豆杉红豆杉;短叶红豆杉HONG DOU SHANHONG DOU SHAN;DUAN YE HONG DOU SHANChinese YewChinese Yew;Pacific Yew219749-76-5[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-Tetraacetyloxy-5-(acetyloxymethyl)-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoatetaxezopidine

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN045650HBIN045666
Tcmid
2077431962
Pub Chem
10078812137796443
Tcmbank
TCMBANKIN037366TCMBANKIN059048
Etcm Ingredient
TaxezopidinTaxezopidine L
Itcmdb Generated
ITX-INGREDIENT-6FA031701AF6ITX-INGREDIENT-B26A860CE1D4

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C39H46O15/c1-20-28(54-31(46)15-14-26-12-10-9-11-13-26)17-30(50-22(3)41)38(19-48-21(2)40)32(20)33(51-23(4)42)27-16-29(45)37(8)39(47,36(27,7)18-49-37)35(53-25(6)44)34(38)52-24(5)43/h9-15,27-28,30,32-35,47H,1,16-19H2,2-8H3/b15-14+/t27-,28-,30-,32-,33+,34-,35-,36-,37+,38+,39-/m0/s1
Mol Wt
754.7820000000004
Smiles
CC(=O)OCC12C(CC(C(=C)C1C(C3CC(=O)C4(C(C3(CO4)C)(C(C2OC(=O)C)OC(=O)C)O)C)OC(=O)C)OC(=O)C=CC5=CC=CC=C5)OC(=O)C
Mol Log P
2.592900000000001
In Ch Ikey
YJLKXWCZWJGUAN-OILLXYFHSA-N
Tcm Name
红豆杉红豆杉;短叶红豆杉
Tcm Name2
HONG DOU SHANHONG DOU SHAN;DUAN YE HONG DOU SHAN
Mol2 Path
/TCM_database/2007_3d_all/20790.mol2
Reference
662
Num Hdonors
1
Tcm Name En
Chinese YewChinese Yew;Pacific Yew
Drug Likeness
0.167
Num Hacceptors
15
Isomeric Smiles
CC(=O)OC[C@@]12[C@H](C[C@@H](C(=C)[C@H]1[C@@H]([C@@H]3CC(=O)[C@@]4([C@@]([C@]3(CO4)C)([C@H]([C@@H]2OC(=O)C)OC(=O)C)O)C)OC(=O)C)OC(=O)/C=C/C5=CC=CC=C5)OC(=O)C
Canonical Smiles
CC(=O)OCC12C(CC(C(=C)C1C(C3CC(=O)C4(C(C3(CO4)C)(C(C2OC(=O)C)OC(=O)C)O)C)OC(=O)C)OC(=O)C=CC5=CC=CC=C5)OC(=O)C
Herb Alias Names
219749-76-5Taxezopidine L[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-Tetraacetyloxy-5-(acetyloxymethyl)-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate
Molecular Weight
754.280
Molecular Weight
754.8 g/mol
Molecular Formula
C39H46O15
Molecular Formula
C39H46O15
Molecular Formula
C39H46O15
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.5860.880
Quantitative Estimate Of Drug Likeness（Qed）
0.167