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
- 28830
- Core Entity Id
- 35231
- Source Entity Count
- 1
- Preferred Name
- Pallasone b
- Name En
- Pubchem Id
- 11689358
- Smiles Canonical
- CCCCCCCCCCCCCCCCCC1=CC(=O)C=C(C1=O)OC
- Molecular Formula
- C24H40O3
- Molecular Weight
- 376.5810
- Inchikey
- QEXKEEHFBIWZLW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25)20-23(27-2)24(21)26/h19-20H,3-18H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCC1=CC(=O)C=C(C1=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 6.8564
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 17
- Drug Likeness
- 0.2060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pallasone B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pallasone B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pallasone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pallasone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
马蔺子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA LIN ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Iris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-HEPTADECYL-6-METHOXYCYCLOHEXA-2,5-DIENE-1,4-DIONE
Role
alias
Source
HERB_v2
Preferred
No
Name
2-HEPTADECYL-6-METHOXYCYCLOHEXA-2,5-DIENE-1,4-DIONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
78472-08-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
78472-08-9
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
马蔺子MA LIN ZIChinese Iris2-HEPTADECYL-6-METHOXYCYCLOHEXA-2,5-DIENE-1,4-DIONE78472-08-9
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038645
Npass
NPC160778
Tcmid
16532
Pub Chem
11689358
Tcmbank
TCMBANKIN042692
Etcm Ingredient
Pallasone B
Itcmdb Generated
ITX-INGREDIENT-DA5B3727C6B7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25)20-23(27-2)24(21)26/h19-20H,3-18H2,1-2H3
Mol Wt
376.5810000000001
Mol Log P
6.856400000000008
In Ch Ikey
QEXKEEHFBIWZLW-UHFFFAOYSA-N
Tcm Name
马蔺子
Tcm Name2
MA LIN ZI
Mol2 Path
/TCM_database/2007_3d_all/16543.mol2
Reference
3125, 3126, 5508
Num Hdonors
0
Tcm Name En
Chinese Iris
Drug Likeness
0.206
Num Hacceptors
3
Isomeric Smiles
CCCCCCCCCCCCCCCCCC1=CC(=O)C=C(C1=O)OC
Canonical Smiles
CCCCCCCCCCCCCCCCCC1=CC(=O)C=C(C1=O)OC
Herb Alias Names
78472-08-92-HEPTADECYL-6-METHOXYCYCLOHEXA-2,5-DIENE-1,4-DIONE
Molecular Weight
376.300
Molecular Weight
376.6 g/mol
Molecular Formula
C24H40O3
Molecular Formula
C24H40O3
Num Rotatable Bonds
17
Fda Maximum Daily Dose (Fdamdd)
0.523
Quantitative Estimate Of Drug Likeness（Qed）
0.231