Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 8Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24765
- Core Entity Id
- 30721
- Source Entity Count
- 1
- Preferred Name
- Lithospermidin a
- Name En
- Pubchem Id
- 5319056
- Smiles Canonical
- CCC(C)C(=O)OC(C=CC(C)(C)O)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
- Molecular Formula
- C21H24O7
- Molecular Weight
- 388.4160
- Inchikey
- TUMGOWVNVIUJQW-CMDGGOBGSA-N
- Inchi
- InChI=1S/C21H24O7/c1-5-11(2)20(26)28-16(8-9-21(3,4)27)12-10-15(24)17-13(22)6-7-14(23)18(17)19(12)25/h6-11,16,22-23,27H,5H2,1-4H3/b9-8+
- Isomeric Smiles
- CCC(C)C(=O)OC(/C=C/C(C)(C)O)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
- Cas Id
- 83415-78-5
- Ob Score
- 75.0758
- Mol Logp
- 2.6882
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lithospermidin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lithospermidin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lithospermidin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lithospermidin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lithospermidin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
AC1NSXLW
Role
alias
Source
TCMBank
Preferred
No
Name
[(E)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-hydroxy-4-methylpent-2-enyl] 2-methylbutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
lithospermidin a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AC1NSXLW[(E)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-hydroxy-4-methylpent-2-enyl] 2-methylbutanoate
Cross References
Trusted external identifiers retained for this final record.
Cas
83415-78-5
Herb
HBIN033411
Npass
NPC240718
Tcmid
12921
Tcmsp
MOL007728
Sym Map
SMIT09107SMIT16327
Tcm Id
2920
Pub Chem
5319056
Tcmbank
TCMBANKIN019228
Etcm Ingredient
Lithospermidin A
Itcmdb Generated
ITX-INGREDIENT-3753D85FA3FE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H24O7/c1-5-11(2)20(26)28-16(8-9-21(3,4)27)12-10-15(24)17-13(22)6-7-14(23)18(17)19(12)25/h6-11,16,22-23,27H,5H2,1-4H3/b9-8+
Mol Wt
388.4160000000001
Cas Id
83415-78-5
Smiles
CCC(C)C(=O)OC(C=CC(C)(C)O)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
Mol Log P
2.688200000000002
Version
v1,v2
In Ch Ikey
TUMGOWVNVIUJQW-CMDGGOBGSA-N
Ob Score
75.07580575.0758054175.076
Suppress
1
Num Hdonors
3
Drug Likeness
0.389
Num Hacceptors
7
Isomeric Smiles
CCC(C)C(=O)OC(/C=C/C(C)(C)O)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
Molecule Weight
388.45
Canonical Smiles
CCC(C)C(=O)OC(C=CC(C)(C)O)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
Molecular Weight
388.150
Molecular Weight
388.41
Molecular Formula
C21H24O7
Molecular Formula
C21H24O7
Molecular Formula
C21H24O7
Num Rotatable Bonds
6
Link Ingredient Id
9107.0
Fda Maximum Daily Dose (Fdamdd)
0.852
Quantitative Estimate Of Drug Likeness（Qed）
0.389