Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2639
- Core Entity Id
- 6121
- Source Entity Count
- 1
- Preferred Name
- (2r)-abyssinone i
- Name En
- Pubchem Id
- 53318464
- Smiles Canonical
- CC1(C=CC2=C(O1)C=CC(=C2)C3CC(=O)C4=C(O3)C=C(C=C4)O)C
- Molecular Formula
- C20H18O4
- Molecular Weight
- 322.3600
- Inchikey
- MITHUEHYZARDCT-GOSISDBHSA-N
- Inchi
- InChI=1S/C20H18O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)18-11-16(22)15-5-4-14(21)10-19(15)23-18/h3-10,18,21H,11H2,1-2H3/t18-/m1/s1
- Isomeric Smiles
- CC1(C=CC2=C(O1)C=CC(=C2)[C@H]3CC(=O)C4=C(O3)C=C(C=C4)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.2829
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R)-Abyssinone I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R)-Abyssinone I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r)-abyssinone i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r)-abyssinone i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
阿比西尼亚刺桐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
A BI XI NI YA CI TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Abyssinia Coralbean*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL1688177
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1688177
Role
alias
Source
itcmdb_public
Preferred
No
Name
ent-abyssinone I
Role
alias
Source
itcmdb_public
Preferred
No
Name
ent-abyssinone I
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
阿比西尼亚刺桐A BI XI NI YA CI TONGAbyssinia Coralbean*CHEMBL1688177ent-abyssinone I
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006538
Npass
NPC196875
Tcmid
50
Pub Chem
53318464
Tcmbank
TCMBANKIN016560
Etcm Ingredient
(2R)-Abyssinone I
Itcmdb Generated
ITX-INGREDIENT-18815E6566C4ITX-INGREDIENT-748362B8903A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H18O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)18-11-16(22)15-5-4-14(21)10-19(15)23-18/h3-10,18,21H,11H2,1-2H3/t18-/m1/s1
Mol Wt
322.36
Mol Log P
4.282900000000003
In Ch Ikey
MITHUEHYZARDCT-GOSISDBHSA-N
Tcm Name
阿比西尼亚刺桐
Tcm Name2
A BI XI NI YA CI TONG
Mol2 Path
/TCM_database/2007_3d_all/00050.mol2
Reference
1551
Num Hdonors
1
Tcm Name En
Abyssinia Coralbean*
Drug Likeness
0.851
Num Hacceptors
4
Isomeric Smiles
CC1(C=CC2=C(O1)C=CC(=C2)[C@H]3CC(=O)C4=C(O3)C=C(C=C4)O)C
Canonical Smiles
CC1(C=CC2=C(O1)C=CC(=C2)C3CC(=O)C4=C(O3)C=C(C=C4)O)C
Herb Alias Names
ent-abyssinone ICHEMBL1688177
Molecular Weight
322.120
Molecular Formula
C20H18O4
Molecular Formula
C20H18O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.812
Quantitative Estimate Of Drug Likeness（Qed）
0.851