Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10002
- Core Entity Id
- 14284
- Source Entity Count
- 1
- Preferred Name
- Albaspidin aa
- Name En
- Pubchem Id
- 14378646
- Smiles Canonical
- CC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O
- Molecular Formula
- C21H24O8
- Molecular Weight
- 404.4150
- Inchikey
- OBCJMBQBESJUST-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H24O8/c1-8(22)12-14(24)10(16(26)20(3,4)18(12)28)7-11-15(25)13(9(2)23)19(29)21(5,6)17(11)27/h24-27H,7H2,1-6H3
- Isomeric Smiles
- CC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O
- Cas Id
- 3570-40-9
- Ob Score
- 31.1580
- Mol Logp
- 3.0207
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Albaspidin Aa
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Albaspidin AA
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Albaspidin AA
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Albaspidin Aa
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Albaspidin aa
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Albaspidin aa
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
德拉蒙德金丝桃
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DE LA MENG DE JIN SI TAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Drummond St.John’swort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-ACETYL-6-[(5-ACETYL-2,4-DIHYDROXY-3,3-DIMETHYL-6-OXOCYCLOHEXA-1,4-DIEN-1-YL)METHYL]-3,5-DIHYDROXY-4,4-DIMETHYLCYCLOHEXA-2,5-DIEN-1-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-ACETYL-6-[(5-ACETYL-2,4-DIHYDROXY-3,3-DIMETHYL-6-OXOCYCLOHEXA-1,4-DIEN-1-YL)METHYL]-3,5-DIHYDROXY-4,4-DIMETHYLCYCLOHEXA-2,5-DIEN-1-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
2-acetyl-4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-acetyl-4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3570-40-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3570-40-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AlbaspidinAA
Role
alias
Source
HERB_v2
Preferred
No
Name
AlbaspidinAA
Role
alias
Source
itcmdb_public
Preferred
No
Name
BCP33279
Role
alias
Source
itcmdb_public
Preferred
No
Name
BCP33279
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL484219
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL484219
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0199
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0199
Role
alias
Source
itcmdb_public
Preferred
No
Name
albasipidin A-A
Role
alias
Source
HERB_v2
Preferred
No
Name
albasipidin A-A
Role
alias
Source
itcmdb_public
Preferred
No
Name
albaspidin aa
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
德拉蒙德金丝桃DE LA MENG DE JIN SI TAODrummond St.John’swort2-ACETYL-6-[(5-ACETYL-2,4-DIHYDROXY-3,3-DIMETHYL-6-OXOCYCLOHEXA-1,4-DIEN-1-YL)METHYL]-3,5-DIHYDROXY-4,4-DIMETHYLCYCLOHEXA-2,5-DIEN-1-ONE2-acetyl-4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one3570-40-9AlbaspidinAABCP33279CHEMBL484219HY-N0199albasipidin A-A
Cross References
Trusted external identifiers retained for this final record.
Cas
3570-40-9
Herb
HBIN015065
Npass
NPC57816
Tcmid
848
Tcmsp
MOL002619
Sym Map
SMIT04830
Pub Chem
14378646
Tcmbank
TCMBANKIN040633
Etcm Ingredient
Albaspidin AA
Itcmdb Generated
ITX-INGREDIENT-C4C75C21F094
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H24O8/c1-8(22)12-14(24)10(16(26)20(3,4)18(12)28)7-11-15(25)13(9(2)23)19(29)21(5,6)17(11)27/h24-27H,7H2,1-6H3
Mol Wt
404.4150000000001
Cas Id
3570-40-9
Mol Log P
3.020700000000001
Version
v1
In Ch Ikey
OBCJMBQBESJUST-UHFFFAOYSA-N
Ob Score
31.15831.1580306431.158031
Suppress
0
Tcm Name
德拉蒙德金丝桃
Tcm Name2
DE LA MENG DE JIN SI TAO
Mol2 Path
/TCM_database/2007_3d_all/00848.mol2
Reference
1521
Num Hdonors
4
Tcm Name En
Drummond St.John’swort
Drug Likeness
0.522
Num Hacceptors
8
Isomeric Smiles
CC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O
Molecule Weight
392.49
Canonical Smiles
CC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O
Herb Alias Names
3570-40-9albasipidin A-A2-acetyl-4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-oneAlbaspidinAAAlbaspidin-AA2-ACETYL-6-[(5-ACETYL-2,4-DIHYDROXY-3,3-DIMETHYL-6-OXOCYCLOHEXA-1,4-DIEN-1-YL)METHYL]-3,5-DIHYDROXY-4,4-DIMETHYLCYCLOHEXA-2,5-DIEN-1-ONECHEMBL484219BCP33279HY-N0199
Molecular Weight
404.150
Molecular Weight
404.41
Molecular Formula
C21H24O8
Molecular Formula
C21H24O8
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.741
Quantitative Estimate Of Drug Likeness（Qed）
0.618