Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11982
- Core Entity Id
- 16485
- Source Entity Count
- 1
- Preferred Name
- Bakkenolide-h
- Name En
- Pubchem Id
- 10740108
- Smiles Canonical
- CC1CCC(C2C1(CC3(C2OC(=O)C(C)C)C(=C)COC3=O)C)OC(=O)C(C)C
- Molecular Formula
- C23H34O6
- Molecular Weight
- 406.5190
- Inchikey
- SBQZVFFOLZBITC-CWDDIONUSA-N
- Inchi
- InChI=1S/C23H34O6/c1-12(2)19(24)28-16-9-8-14(5)22(7)11-23(15(6)10-27-21(23)26)18(17(16)22)29-20(25)13(3)4/h12-14,16-18H,6,8-11H2,1-5,7H3/t14-,16-,17+,18+,22+,23+/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)OC(=O)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.6775
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4030
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bakkenolide H
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Bakkenolide H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bakkenolide-h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
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
Name
226711-54-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
226711-54-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Bakkenolide H
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bakkenolide H
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-4'-methylidene-3-(2-methylpropanoyloxy)-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] 2-methylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-4'-methylidene-3-(2-methylpropanoyloxy)-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] 2-methylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Bakkenolide H台湾蜂斗菜TAI WAN FENG DOU CAITaiwan Butterbur*226711-54-2[(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-4'-methylidene-3-(2-methylpropanoyloxy)-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] 2-methylpropanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017539HBIN017538
Npass
NPC187477
Tcmid
35674
Pub Chem
10740108
Tcmbank
TCMBANKIN026473TCMBANKIN060457
Etcm Ingredient
Bakkenolide H
Itcmdb Generated
ITX-INGREDIENT-9889EEC6FBEFITX-INGREDIENT-B1B37CF5A034
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H34O6/c1-12(2)19(24)28-16-9-8-14(5)22(7)11-23(15(6)10-27-21(23)26)18(17(16)22)29-20(25)13(3)4/h12-14,16-18H,6,8-11H2,1-5,7H3/t14-,16-,17+,18+,22+,23+/m0/s1
Mol Wt
406.5190000000002
Smiles
CC1CCC(C2C1(CC3(C2OC(=O)C(C)C)C(=C)COC3=O)C)OC(=O)C(C)C
Mol Log P
3.677500000000003
In Ch Ikey
SBQZVFFOLZBITC-CWDDIONUSA-N
Tcm Name
台湾蜂斗菜
Tcm Name2
TAI WAN FENG DOU CAI
Mol2 Path
/TCM_database/2007_3d_all/02122.mol2
Reference
2377
Num Hdonors
0
Tcm Name En
Taiwan Butterbur*
Drug Likeness
0.403
Num Hacceptors
6
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)OC(=O)C(C)C
Canonical Smiles
CC1CCC(C2C1(CC3(C2OC(=O)C(C)C)C(=C)COC3=O)C)OC(=O)C(C)C
Herb Alias Names
Bakkenolide H[(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-4'-methylidene-3-(2-methylpropanoyloxy)-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] 2-methylpropanoate((2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-4'-methylidene-3-(2-methylpropanoyloxy)-2'-oxospiro(3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane)-4-yl) 2-methylpropanoate226711-54-2
Molecular Weight
406.240
Molecular Weight
406.5 g/mol
Molecular Formula
C23H34O6
Molecular Formula
C23H34O6
Molecular Formula
C23H34O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.020
Quantitative Estimate Of Drug Likeness（Qed）
0.403