Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 5Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10775
- Core Entity Id
- 15140
- Source Entity Count
- 1
- Preferred Name
- Anemonin
- Name En
- Pubchem Id
- 10496
- Smiles Canonical
- C1CC2(C13C=CC(=O)O3)C=CC(=O)O2
- Molecular Formula
- C10H8O4
- Molecular Weight
- 192.1700
- Inchikey
- JLUQTCXCAFSSLD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H8O4/c11-7-1-3-9(13-7)5-6-10(9)4-2-8(12)14-10/h1-4H,5-6H2
- Isomeric Smiles
- C1CC2(C13C=CC(=O)O3)C=CC(=O)O2
- Cas Id
- 508-44-1
- Ob Score
- 62.2128
- Mol Logp
- 0.4838
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anemonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anemonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anemonin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Anemonin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
anemonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5S,6S)-1,7-Dioxadispiro[4.0.4.2]dodeca-3,9-diene-2,8-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(Rac)-Anemonin
Role
alias
Source
HERB_v2
Preferred
No
Name
(Rac)-Anemonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Cyclobutanediacrylic acid, 1,2-dihydroxy-, di-gamma-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
1,7-DIOXADISPIRO(4.0.4.2)DODECA-3,9-DIENE-2,8-DIONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,7-Dioxadispiro(4.0.4.2)dodeca-3,9-diene-2,8-dione, trans-
Role
alias
Source
TCMBank
Preferred
No
Name
1,7-Dioxadispiro[4.0.4.2]dodeca-3,9-diene-2,8-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-19-05-00101 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
508-44-1
Role
alias
Source
TCMBank
Preferred
No
Name
90921-11-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
90921-11-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AJ-28210
Role
alias
Source
TCMBank
Preferred
No
Name
Anemone camphor
Role
alias
Source
TCMBank
Preferred
No
Name
Anemonin
Role
alias
Source
TCMBank
Preferred
No
Name
Anemonine
Role
alias
Source
TCMBank
Preferred
No
Name
Anemonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anemonine
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0009390
Role
alias
Source
TCMBank
Preferred
No
Name
C16913
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:80791
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-020-006-010
Role
alias
Source
TCMBank
Preferred
No
Name
NSC94101
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC94101
Role
alias
Source
HERB_v2
Preferred
No
Name
Pulsatilla camphor
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pulsatilla camphor
Role
alias
Source
HERB_v2
Preferred
No
Name
Pulsatilla camphor
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-G99XG5B674 component JLUQTCXCAFSSLD-NXEZZACHSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1609644
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Anemonin
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Anemonin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(5S,6S)-1,7-Dioxadispiro[4.0.4.2]dodeca-3,9-diene-2,8-dione(Rac)-Anemonin1,2-Cyclobutanediacrylic acid, 1,2-dihydroxy-, di-gamma-lactone1,7-DIOXADISPIRO(4.0.4.2)DODECA-3,9-DIENE-2,8-DIONE1,7-Dioxadispiro(4.0.4.2)dodeca-3,9-diene-2,8-dione, trans-1,7-Dioxadispiro[4.0.4.2]dodeca-3,9-diene-2,8-dione4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione5-19-05-00101 (Beilstein Handbook Reference)508-44-190921-11-2AJ-28210Anemone camphorAnemonineBRN 0009390C16913CHEBI:80791MolPort-020-006-010NSC94101Pulsatilla camphorUNII-G99XG5B674 component JLUQTCXCAFSSLD-NXEZZACHSA-NZINC1609644trans-Anemonin
Cross References
Trusted external identifiers retained for this final record.
Cas
508-44-1
Hit
C0588
Herb
HBIN016068
Npass
NPC114464
Tcmid
1178
Tcmsp
MOL000542MOL000750MOL001883
Sym Map
SMIT00059
Tcm Id
1953421547215486795
Pub Chem
10496
Tcmbank
TCMBANKIN005271
Etcm Ingredient
Anemonin
Itcmdb Generated
ITX-INGREDIENT-636D44FD3E1B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H8O4/c11-7-1-3-9(13-7)5-6-10(9)4-2-8(12)14-10/h1-4H,5-6H2
Mol Wt
192.17
Cas Id
508-44-1
Smiles
C1CC2(C13C=CC(=O)O3)C=CC(=O)O2
Mol Log P
0.4837999999999999
Version
v1,v2
In Ch Ikey
JLUQTCXCAFSSLD-UHFFFAOYSA-N
Ob Score
62.21283662.212836162.213
Suppress
0
Num Hdonors
0
Drug Likeness
0.524
Num Hacceptors
4
Isomeric Smiles
C1CC2(C13C=CC(=O)O3)C=CC(=O)O2
Molecule Weight
154.19
Canonical Smiles
C1CC2(C13C=CC(=O)O3)C=CC(=O)O2
Herb Alias Names
90921-11-21,7-Dioxadispiro[4.0.4.2]dodeca-3,9-diene-2,8-dioneNSC94101(Rac)-Anemonin4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dioneAnemoninePulsatilla camphortrans-Anemonin1,7-dioxadispiro[4.0.4?.2?]dodeca-3,9-diene-2,8-dione1,7-DIOXADISPIRO(4.0.4.2)DODECA-3,9-DIENE-2,8-DIONE1,-7--Dioxadispiro[4.0.4.2-]-dodeca--3,-9--diene--2,-8--dione
Molecular Weight
154.070
Molecular Weight
192.17
Molecule Formula
C10H8O4
Molecular Formula
C7H10N2O2
Molecular Formula
C10H8O4
Molecular Formula
C10H8O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.020
Quantitative Estimate Of Drug Likeness（Qed）
0.469