Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 4Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37440
- Core Entity Id
- 56249
- Source Entity Count
- 1
- Preferred Name
- 10-(beta-hydroxybutyryl)-10-beacetyltaxol
- Name En
- Pubchem Id
- 162840967
- Smiles Canonical
- CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C[C@@H](C)O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
- Molecular Formula
- C49H55NO15
- Molecular Weight
- 897.3600
- Inchikey
- YHFPPEJTHPISLW-HHQQOKAQSA-N
- Inchi
- InChI=1S/C49H55NO15/c1-26(51)22-35(54)63-39-36-27(2)32(62-45(59)38(55)37(29-16-10-7-11-17-29)50-43(57)30-18-12-8-13-19-30)24-49(60,46(36,4)5)42(64-44(58)31-20-14-9-15-21-31)40-47(6,41(39)56)33(53)23-34-48(40,25-61-34)65-28(3)52/h7-21,26,32-34,37-40,42,51,53,55,60H,22-25H2,1-6H3,(H,50,57)/t26-,32+,33+,34-,37-,38-,39-,40+,42+,47-,48+,49-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.2000
- Num H Donors
- 5
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 16
- Drug Likeness
- Polar Surface Area
- 242.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
10-(beta-Hydroxybutyryl)-10-beacetyltaxol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-(beta-Hydroxybutyryl)-10-beacetyltaxol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-(beta-hydroxybutyryl)-10-beacetyltaxol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10-(beta-hydroxybutyryl)-10-beacetyltaxol
Role
preferred
Source
itcmdb_public
Preferred
Yes
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.
酱果紫杉JIANG GUO ZI SHANCommon Yew
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000074
Tcmid
31164
Tcmbank
TCMBANKIN041057
Etcm Ingredient
10-(beta-Hydroxybutyryl)-10-beacetyltaxol
Itcmdb Generated
ITX-INGREDIENT-2362331D62D6
Attributes
Merged source attributes and domain-specific metadata.
Smiles
C1(=C(C([H])([H])[H])[C@@]([H])(OC([C@]([H])(O[H])[C@]([H])(N([H])C(=O)c2c([H])c([H])c([H])c([H])c2[H])c3c([H])c([H])c([H])c([H])c3[H])=O)C4([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4(O[H])[C@@]([
H])(OC(c5c([H])c([H])c([H])c([H])c5[H])=O)[C@@]6([H])[C@@](C([H])([H])[H])([C@@]([H])(O[H])C([H])([H])[C@@]([H])(OC7([H])[H])[C@]67OC(=O)C([H])([H])[H])C(=O)[C@]1([H])OC(C([H])([H])[C@]([H])(O[H])C([H
])([H])[H])=O
Tcm Name
酱果紫杉
Tcm Name2
JIANG GUO ZI SHAN
Mol2 Path
/TCM_database/2003_3d_all/3997.mol2
Reference
662
Tcm Name En
Common Yew
Molecular Weight
897.360
Molecular Formula
C49H55NO15
Molecular Formula
C49H55NO15
Molecular Formula
C49H55NO15
Fda Maximum Daily Dose (Fdamdd)
0.930
Quantitative Estimate Of Drug Likeness（Qed）
0.129