ITCMDBv1
IngredientID 38325

13-deacetoxy-13,15-epoxy-11(15-1)-abeo-13-epi-baccatinvi

C35H42O12

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Relationship Network

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Herb: 3Ingredient: 1Target: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38325
Core Entity Id
63781
Source Entity Count
1
Preferred Name
13-deacetoxy-13,15-epoxy-11(15-1)-abeo-13-epi-baccatinvi
Name En
Pubchem Id
10394531
Smiles Canonical
C1(=C2C([H])([H])[H])[C@@]3(C([H])([H])[C@@]2([H])OC3(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)c4c([H])c([H])c([H])c([H])c4[H])[C@@]5([H])[C@@](C([H])([H])[H])([C@@]([H])(OC(=O)C([H])([H])[H])C( [H])([H])[C@@]([H])(OC6([H])[H])[C@]56OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])OC(=O)C([H])([H])[H]
Molecular Formula
C35H42O12
Molecular Weight
654.7090
Inchikey
FUKMYZYWPILOFM-UALRYOCGSA-N
Inchi
InChI=1S/C35H42O12/c1-17-23-15-34(32(6,7)47-23)26(17)27(43-19(3)37)29(44-20(4)38)33(8)24(42-18(2)36)14-25-35(16-41-25,46-21(5)39)28(33)30(34)45-31(40)22-12-10-9-11-13-22/h9-13,23-25,27-30H,14-16H2,1-8H3/t23-,24+,25-,27-,28+,29+,30+,33-,34+,35+/m1/s1
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@]25C[C@H]1OC5(C)C)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Cas Id
Ob Score
Mol Logp
3.6316
Num H Donors
0
Num H Acceptors
12
Num Rotatable Bonds
6
Drug Likeness
0.2500
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
13-Deacetoxy-13,15-epoxy-11(15-1)-abeo-13-epi-baccatinVI
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13-Deacetoxy-13,15-epoxy-11(15->1)-abeo-13-epi-baccatin VI
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
13-deacetoxy-13,15-epoxy-11(15-1)-abeo-13-epi-baccatinvi
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
13-deacetoxy-13,15-epoxy-11(15-1)-abeo-13-epi-baccatinvi
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
杂交介质红豆杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZA JIAO JIE ZHI HONG DOU SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Media Yew (hybrid)
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

13-Deacetoxy-13,15-epoxy-11(15->1)-abeo-13-epi-baccatin VI杂交介质红豆杉ZA JIAO JIE ZHI HONG DOU SHANMedia Yew (hybrid)

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001159
Npass
NPC303166
Tcmid
260404705
Pub Chem
10394531
Tcmbank
TCMBANKIN005380
Etcm Ingredient
13-Deacetoxy-13,15-epoxy-11(15->1)-abeo-13-epi-baccatin VI
Itcmdb Generated
ITX-INGREDIENT-93F349EE9E16ITX-INGREDIENT-F37AE5E4D3D3

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C35H42O12/c1-17-23-15-34(32(6,7)47-23)26(17)27(43-19(3)37)29(44-20(4)38)33(8)24(42-18(2)36)14-25-35(16-41-25,46-21(5)39)28(33)30(34)45-31(40)22-12-10-9-11-13-22/h9-13,23-25,27-30H,14-16H2,1-8H3/t23-,24+,25-,27-,28+,29+,30+,33-,34+,35+/m1/s1
Mol Wt
654.7090000000003
Smiles
C1(=C2C([H])([H])[H])[C@@]3(C([H])([H])[C@@]2([H])OC3(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)c4c([H])c([H])c([H])c([H])c4[H])[C@@]5([H])[C@@](C([H])([H])[H])([C@@]([H])(OC(=O)C([H])([H])[H])C( [H])([H])[C@@]([H])(OC6([H])[H])[C@]56OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])OC(=O)C([H])([H])[H]
Mol Log P
3.631600000000002
In Ch Ikey
FUKMYZYWPILOFM-UALRYOCGSA-N
Tcm Name
杂交介质红豆杉
Tcm Name2
ZA JIAO JIE ZHI HONG DOU SHAN
Mol2 Path
/TCM_database/2003_3d_all/1941.mol2
Reference
662
Num Hdonors
0
Tcm Name En
Media Yew (hybrid)
Drug Likeness
0.25
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@]25C[C@H]1OC5(C)C)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Canonical Smiles
CC1=C2C(C(C3(C(CC4C(C3C(C25CC1OC5(C)C)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Molecular Weight
654.270
Molecular Formula
C35H42O12
Molecular Formula
C35H42O12
Molecular Formula
C35H42O12
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.062
Quantitative Estimate Of Drug Likeness（Qed）
0.250