Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16527
- Core Entity Id
- 21539
- Source Entity Count
- 1
- Preferred Name
- Deisobutyryl bakkenolide h
- Name En
- Pubchem Id
- 10711913
- Smiles Canonical
- CC1CCC(C2C1(CC3(C2OC(=O)C(C)C)C(=C)COC3=O)C)O
- Molecular Formula
- C19H28O5
- Molecular Weight
- 336.4280
- Inchikey
- VSLKGPYHLGIYBG-ZUHYYECNSA-N
- Inchi
- InChI=1S/C19H28O5/c1-10(2)16(21)24-15-14-13(20)7-6-11(3)18(14,5)9-19(15)12(4)8-23-17(19)22/h10-11,13-15,20H,4,6-9H2,1-3,5H3/t11-,13-,14+,15+,18+,19+/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@@H]([C@H]2[C@@]1(C[C@]3([C@@H]2OC(=O)C(C)C)C(=C)COC3=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4706
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Deisobutyryl bakkenolide H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Deisobutyryl bakkenolide H
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Deisobutyryl bakkenolide h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deisobutyryl bakkenolide h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
台湾蜂斗菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI WAN FENG DOU CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Butterbur*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
台湾蜂斗菜TAI WAN FENG DOU CAITaiwan Butterbur*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023102
Tcmid
4988
Pub Chem
10711913
Tcmbank
TCMBANKIN043608
Etcm Ingredient
Deisobutyryl bakkenolide H
Itcmdb Generated
ITX-INGREDIENT-57FE3188CF40
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H28O5/c1-10(2)16(21)24-15-14-13(20)7-6-11(3)18(14,5)9-19(15)12(4)8-23-17(19)22/h10-11,13-15,20H,4,6-9H2,1-3,5H3/t11-,13-,14+,15+,18+,19+/m0/s1
Mol Wt
336.4280000000001
Mol Log P
2.470600000000001
In Ch Ikey
VSLKGPYHLGIYBG-ZUHYYECNSA-N
Tcm Name
台湾蜂斗菜
Tcm Name2
TAI WAN FENG DOU CAI
Mol2 Path
/TCM_database/2007_3d_all/04989.mol2
Reference
2377
Num Hdonors
1
Tcm Name En
Taiwan Butterbur*
Drug Likeness
0.619
Num Hacceptors
5
Isomeric Smiles
C[C@H]1CC[C@@H]([C@H]2[C@@]1(C[C@]3([C@@H]2OC(=O)C(C)C)C(=C)COC3=O)C)O
Canonical Smiles
CC1CCC(C2C1(CC3(C2OC(=O)C(C)C)C(=C)COC3=O)C)O
Molecular Weight
336.190
Molecular Formula
C19H28O5
Molecular Formula
C19H28O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.031
Quantitative Estimate Of Drug Likeness（Qed）
0.619