Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8170
- Core Entity Id
- 12253
- Source Entity Count
- 1
- Preferred Name
- 7,9-deacetylbaccatin iv
- Name En
- Pubchem Id
- 5316344
- Smiles Canonical
- CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C)(CO4)OC(=O)C)O)C)O)OC(=O)C
- Molecular Formula
- C28H40O12
- Molecular Weight
- 568.6160
- Inchikey
- LIFLKOJGJVAOKK-FMBUYYEBSA-N
- Inchi
- InChI=1S/C28H40O12/c1-12-17(37-13(2)29)10-28(35)24(39-15(4)31)22-26(8,18(33)9-19-27(22,11-36-19)40-16(5)32)23(34)21(38-14(3)30)20(12)25(28,6)7/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@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)(CO4)OC(=O)C)O)C)O)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.7213
- Num H Donors
- 3
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7,9-Deacetylbaccatin IV
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7,9-deacetylbaccatin iv
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7,9-deacetylbaccatin iv
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7,9-deacetylbaccatin iv
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
短叶红豆杉;酱果紫杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUAN YE HONG DOU SHAN;JIANG GUO ZI SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pacific Yew;Common Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
短叶红豆杉;酱果紫杉DUAN YE HONG DOU SHAN;JIANG GUO ZI SHANPacific Yew;Common Yew
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013001
Npass
NPC228072
Tcmid
4722
Pub Chem
5316344
Tcmbank
TCMBANKIN025966TCMBANKIN054622
Etcm Ingredient
7,9-Deacetylbaccatin IV
Itcmdb Generated
ITX-INGREDIENT-635586563C3AITX-INGREDIENT-534D07BB4442
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H40O12/c1-12-17(37-13(2)29)10-28(35)24(39-15(4)31)22-26(8,18(33)9-19-27(22,11-36-19)40-16(5)32)23(34)21(38-14(3)30)20(12)25(28,6)7/h17-19,21-24,33-35H,9-11H2,1-8H3/t17-,18-,19+,21+,22-,23+,24-,26+,27-,28+/m0/s1
Mol Wt
568.6160000000003
Smiles
CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C)(CO4)OC(=O)C)O)C)O)OC(=O)C
Mol Log P
0.7213000000000014
In Ch Ikey
LIFLKOJGJVAOKK-FMBUYYEBSA-N
Tcm Name
短叶红豆杉;酱果紫杉
Tcm Name2
DUAN YE HONG DOU SHAN;JIANG GUO ZI SHAN
Mol2 Path
/TCM_database/2003_3d_all/1954.mol2
Reference
662
Num Hdonors
3
Tcm Name En
Pacific Yew;Common Yew
Drug Likeness
0.247
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@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)(CO4)OC(=O)C)O)C)O)OC(=O)C
Canonical Smiles
CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C)(CO4)OC(=O)C)O)C)O)OC(=O)C
Molecular Weight
568.250
Molecular Formula
C28H40O12
Molecular Formula
C28H40O12
Molecular Formula
C28H40O12
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.412
Quantitative Estimate Of Drug Likeness（Qed）
0.247