Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 12Ingredient: 1Reference: 11Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3888
- Core Entity Id
- 7508
- Source Entity Count
- 1
- Preferred Name
- Helenine
- Name En
- Pubchem Id
- 72724
- Smiles Canonical
- CC1CCCC2(C1=CC3C(C2)OC(=O)C3=C)C
- Molecular Formula
- C15H20O2
- Molecular Weight
- 232.3230
- Inchikey
- PXOYOCNNSUAQNS-AGNJHWRGSA-N
- Inchi
- InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1
- Isomeric Smiles
- C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C
- Cas Id
- 546-43-0
- Ob Score
- 53.2860
- Mol Logp
- 3.2406
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alantolactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alantolactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alantolactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alantolactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Helenine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Helenine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alantolactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
孔雀草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KONG QUE CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
French Marigold
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
546-43-0
Role
alias
Source
HERB_v2
Preferred
No
Name
546-43-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-31147
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-31147
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alant camphor
Role
alias
Source
HERB_v2
Preferred
No
Name
Alant camphor
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alantolactone
Role
alias
Source
HERB_v2
Preferred
No
Name
Alantolactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2540
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2540
Role
alias
Source
HERB_v2
Preferred
No
Name
Elecampane camphor
Role
alias
Source
itcmdb_public
Preferred
No
Name
Elecampane camphor
Role
alias
Source
HERB_v2
Preferred
No
Name
Eupatal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eupatal
Role
alias
Source
HERB_v2
Preferred
No
Name
Inula camphor
Role
alias
Source
itcmdb_public
Preferred
No
Name
Inula camphor
Role
alias
Source
HERB_v2
Preferred
No
Name
helenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
helenin
Role
alias
Source
HERB_v2
Preferred
No
Name
helenine
Role
alias
Source
HERB_v2
Preferred
No
Name
helenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eudesma-5,11(13)-Dien-8,12-Olide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Eudesma-5,11(13)-dien-8,12-olide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
eudesma-5,11(13)-dien-8,12-olide
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Alantolactone孔雀草KONG QUE CAOFrench Marigold546-43-0AI3-31147Alant camphorCHEBI:2540Elecampane camphorEupatalInula camphorheleninEudesma-5,11(13)-Dien-8,12-Olide
Cross References
Trusted external identifiers retained for this final record.
Cas
546-43-080367-94-8
Herb
HBIN007991HBIN015037HBIN028928HBIN026053
Npass
NPC178676NPC43565
Tcmid
25811834
Tcmsp
MOL010818MOL010833
Sym Map
SMIT01261SMIT02593SMIT11803SMIT11815
Tcm Id
112201122111222112231143311434153851753017531182671826822737228497067
Pub Chem
727246326704
Tcmbank
TCMBANKIN038587TCMBANKIN060601TCMBANKIN000152
Etcm Ingredient
Alantolactone
Itcmdb Generated
ITX-INGREDIENT-254DD03FCE73ITX-INGREDIENT-DA36754F5D54
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1
Mol Wt
232.323
Cas Id
546-43-0
Smiles
CC1CCCC2(C1=CC3C(C2)OC(=O)C3=C)C
Mol Log P
3.240600000000002
Version
v1,v2
In Ch Ikey
PXOYOCNNSUAQNS-AGNJHWRGSA-N
Ob Score
53.286
Suppress
1
Tcm Name
孔雀草
Tcm Name2
KONG QUE CAO
Mol2 Path
/TCM_database/2007_3d_all/00834.mol2
Reference
1, 2, 5501, 5508
Num Hdonors
0
Tcm Name En
French Marigold
Drug Likeness
0.364
Num Hacceptors
2
Isomeric Smiles
C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C
Molecule Weight
232.321
Canonical Smiles
CC1CCCC2(C1=CC3C(C2)OC(=O)C3=C)C
Herb Alias Names
546-43-0helenineheleninEupatalAlant camphorInula camphorElecampane camphorCHEBI:2540AI3-31147
Molecular Weight
232.150
Molecular Weight
232.32 g/mol
Molecule Formula
C15H20O2
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Num Rotatable Bonds
0
Link Ingredient Id
1261.0
Fda Maximum Daily Dose (Fdamdd)
0.876
Quantitative Estimate Of Drug Likeness（Qed）
0.364