Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27438
- Core Entity Id
- 33684
- Source Entity Count
- 1
- Preferred Name
- Neoquassin
- Name En
- Pubchem Id
- 20054979
- Smiles Canonical
- CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(O3)O)C)OC)C)C)OC
- Molecular Formula
- C22H30O6
- Molecular Weight
- 390.4760
- Inchikey
- BDQNCUODBJZKIY-NUPPOKJBSA-N
- Inchi
- InChI=1S/C22H30O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15-16,19,23H,8-9H2,1-6H3/t10-,12+,13+,15-,16?,19+,21-,22+/m1/s1
- Isomeric Smiles
- C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(O3)O)C)OC)C)C)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.6108
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neoquassin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neoquassin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neoquassin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Neoquassin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
neoquassin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
76-77-7
Role
alias
Source
HERB_v2
Preferred
No
Name
76-77-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
9MQ0P9426V
Role
alias
Source
itcmdb_public
Preferred
No
Name
9MQ0P9426V
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7512
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7512
Role
alias
Source
HERB_v2
Preferred
No
Name
NEOQUASSIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
NEOQUASSIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 139168
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 139168
Role
alias
Source
HERB_v2
Preferred
No
Name
Neoquassine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neoquassine
Role
alias
Source
HERB_v2
Preferred
No
Name
Picrasa-2,12-diene-1,11-dione, 16-hydroxy-2,12-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Picrasa-2,12-diene-1,11-dione, 16-hydroxy-2,12-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Simalikahemiacetal A
Role
alias
Source
HERB_v2
Preferred
No
Name
Simalikahemiacetal A
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-9MQ0P9426V
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9MQ0P9426V
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
76-77-79MQ0P9426VCHEBI:7512NEOQUASSIN [MI]NSC 139168NeoquassinePicrasa-2,12-diene-1,11-dione, 16-hydroxy-2,12-dimethoxy-Simalikahemiacetal AUNII-9MQ0P9426V
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036722
Tcmid
15445
Sym Map
SMIT25686
Pub Chem
2005497972964
Tcmbank
TCMBANKIN000204
Etcm Ingredient
Neoquassin
Itcmdb Generated
ITX-INGREDIENT-14B7E2AEF085ITX-INGREDIENT-B218DB784794
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H30O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15-16,19,23H,8-9H2,1-6H3/t10-,12+,13+,15-,16?,19+,21-,22+/m1/s1
Mol Wt
390.4760000000002
Smiles
CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(O3)O)C)OC)C)C)OC
Mol Log P
2.610800000000001
Version
v2
In Ch Ikey
BDQNCUODBJZKIY-NUPPOKJBSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.781
Num Hacceptors
6
Isomeric Smiles
C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(O3)O)C)OC)C)C)OC
Canonical Smiles
CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(O3)O)C)OC)C)C)OC
Herb Alias Names
NeoquassineSimalikahemiacetal AUNII-9MQ0P9426V9MQ0P9426VNEOQUASSIN [MI]76-77-7Picrasa-2,12-diene-1,11-dione, 16-hydroxy-2,12-dimethoxy-NSC 139168CHEBI:7512
Molecular Weight
390.200
Molecular Weight
390.5 g/mol
Molecular Formula
C22H30O6
Molecular Formula
C22H30O6
Molecular Formula
C22H30O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.879
Quantitative Estimate Of Drug Likeness（Qed）
0.729