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
- 2866
- Core Entity Id
- 6376
- Source Entity Count
- 1
- Preferred Name
- (+)-2''-senecioyloxymarmesin
- Name En
- Pubchem Id
- 102369735
- Smiles Canonical
- CC(=CC(=O)OCC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C
- Molecular Formula
- C19H20O6
- Molecular Weight
- 344.3630
- Inchikey
- RPHYICPLIPKTPR-LPHOPBHVSA-N
- Inchi
- InChI=1S/C19H20O6/c1-11(2)6-18(21)23-10-19(3,22)16-8-13-7-12-4-5-17(20)25-14(12)9-15(13)24-16/h4-7,9,16,22H,8,10H2,1-3H3/t16-,19-/m0/s1
- Isomeric Smiles
- CC(=CC(=O)OC[C@@](C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.3569
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-2''-Senecioyloxymarmesin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-2''-senecioyloxymarmesin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-2''-senecioyloxymarmesin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
具毛类阿魏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JU MAO LEI A WEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
具毛类阿魏JU MAO LEI A WEI
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006800
Tcmid
19694
Pub Chem
102369735
Tcmbank
TCMBANKIN048911
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H20O6/c1-11(2)6-18(21)23-10-19(3,22)16-8-13-7-12-4-5-17(20)25-14(12)9-15(13)24-16/h4-7,9,16,22H,8,10H2,1-3H3/t16-,19-/m0/s1
Mol Wt
344.3630000000001
Mol Log P
2.3569
In Ch Ikey
RPHYICPLIPKTPR-LPHOPBHVSA-N
Tcm Name
具毛类阿魏
Tcm Name2
JU MAO LEI A WEI
Mol2 Path
/TCM_database/2007_3d_all/19709.mol2
Reference
3938
Num Hdonors
1
Drug Likeness
0.521
Num Hacceptors
6
Isomeric Smiles
CC(=CC(=O)OC[C@@](C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C
Canonical Smiles
CC(=CC(=O)OCC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C
Molecular Formula
C19H20O6
Num Rotatable Bonds
4