Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18012
- Core Entity Id
- 23197
- Source Entity Count
- 1
- Preferred Name
- Ememogin
- Name En
- Pubchem Id
- 46883405
- Smiles Canonical
- CC1(C(CC2C3(C1C(OC3=O)O)C4C(CC5CC4(C(C5=C)O)C(=O)O2)O)O)C
- Molecular Formula
- C20H26O8
- Molecular Weight
- 394.4200
- Inchikey
- WTTXOCIXCSNVQR-QLNTUUFASA-N
- Inchi
- InChI=1S/C20H26O8/c1-7-8-4-9(21)12-19(6-8,14(7)23)16(25)27-11-5-10(22)18(2,3)13-15(24)28-17(26)20(11,12)13/h8-15,21-24H,1,4-6H2,2-3H3/t8-,9-,10+,11+,12-,13-,14-,15-,19+,20-/m1/s1
- Isomeric Smiles
- CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@@H](OC3=O)O)[C@@H]4[C@@H](C[C@@H]5C[C@]4([C@@H](C5=C)O)C(=O)O2)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- -0.5154
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ememogin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ememogin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ememogin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ememogin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
105608-45-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
105608-45-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1080424
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1080424
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
105608-45-5CHEMBL1080424
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025034
Npass
NPC255655
Tcmid
6770
Pub Chem
46883405
Tcmbank
TCMBANKIN022511
Etcm Ingredient
Ememogin
Itcmdb Generated
ITX-INGREDIENT-96518F755206
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O8/c1-7-8-4-9(21)12-19(6-8,14(7)23)16(25)27-11-5-10(22)18(2,3)13-15(24)28-17(26)20(11,12)13/h8-15,21-24H,1,4-6H2,2-3H3/t8-,9-,10+,11+,12-,13-,14-,15-,19+,20-/m1/s1
Mol Wt
394.4200000000001
Smiles
CC1(C(CC2C3(C1C(OC3=O)O)C4C(CC5CC4(C(C5=C)O)C(=O)O2)O)O)C
Mol Log P
-0.5154000000000005
In Ch Ikey
WTTXOCIXCSNVQR-QLNTUUFASA-N
Num Hdonors
4
Drug Likeness
0.319
Num Hacceptors
8
Isomeric Smiles
CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@@H](OC3=O)O)[C@@H]4[C@@H](C[C@@H]5C[C@]4([C@@H](C5=C)O)C(=O)O2)O)O)C
Canonical Smiles
CC1(C(CC2C3(C1C(OC3=O)O)C4C(CC5CC4(C(C5=C)O)C(=O)O2)O)O)C
Herb Alias Names
CHEMBL1080424105608-45-5
Molecular Weight
378.170
Molecular Formula
C20H26O7
Molecular Formula
C20H26O8
Molecular Formula
C20H26O8
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.993
Quantitative Estimate Of Drug Likeness（Qed）
0.416