Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37673
- Core Entity Id
- 57711
- Source Entity Count
- 1
- Preferred Name
- 11beta,13-dihydroparthenolide
- Name En
- Pubchem Id
- 13966494
- Smiles Canonical
- CC1C2CCC(=CCCC3(C(C2OC1=O)O3)C)C
- Molecular Formula
- C15H22O3
- Molecular Weight
- 250.3380
- Inchikey
- GSVWPONNFJXHJL-IOCBBESTSA-N
- Inchi
- InChI=1S/C15H22O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,10-13H,4,6-8H2,1-3H3/b9-5+/t10-,11-,12-,13+,15+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]2CC/C(=C/CC[C@@]3([C@@H]([C@H]2OC1=O)O3)C)/C
- Cas Id
- Ob Score
- Mol Logp
- 2.8419
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
11-beta,13-Dihydroparthenolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
11beta,13-dihydroparthenolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
11beta,13-dihydroparthenolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
11,13-Dihydroparthenolide
Role
alias
Source
HERB_v2
Preferred
No
Name
11,13-Dihydroparthenolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
11beta,13-dihydro-parthenolide
Role
alias
Source
HERB_v2
Preferred
No
Name
11beta,13-dihydro-parthenolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
2513-76-0
Role
alias
Source
HERB_v2
Preferred
No
Name
2513-76-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50433436
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50433436
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL429762
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL429762
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL21213995
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL21213995
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
11-beta,13-Dihydroparthenolide11,13-Dihydroparthenolide11beta,13-dihydro-parthenolide2513-76-0BDBM50433436CHEMBL429762SCHEMBL21213995
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000359
Npass
NPC207188
Tcmid
5688
Pub Chem
13966494
Etcm Ingredient
11-beta,13-Dihydroparthenolide
Itcmdb Generated
ITX-INGREDIENT-21A9987EBF9E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,10-13H,4,6-8H2,1-3H3/b9-5+/t10-,11-,12-,13+,15+/m0/s1
Mol Wt
250.338
Mol Log P
2.841900000000001
In Ch Ikey
GSVWPONNFJXHJL-IOCBBESTSA-N
Num Hdonors
0
Drug Likeness
0.377
Num Hacceptors
3
Isomeric Smiles
C[C@H]1[C@@H]2CC/C(=C/CC[C@@]3([C@@H]([C@H]2OC1=O)O3)C)/C
Canonical Smiles
CC1C2CCC(=CCCC3(C(C2OC1=O)O3)C)C
Herb Alias Names
11beta,13-dihydro-parthenolide11,13-DihydroparthenolideCHEMBL429762SCHEMBL212139952513-76-0BDBM50433436
Molecular Weight
250.160
Molecular Formula
C15H22O3
Molecular Formula
C15H22O3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.036
Quantitative Estimate Of Drug Likeness（Qed）
0.377