Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11644
- Core Entity Id
- 16112
- Source Entity Count
- 1
- Preferred Name
- Asperulosidic acid ethyl ester
- Name En
- Pubchem Id
- 21580986
- Smiles Canonical
- CCOC(=O)C1=COC(C2C1C(C=C2COC(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C20H28O12
- Molecular Weight
- 460.4320
- Inchikey
- CWBXOWNEYBLJQQ-JQGWABBYSA-N
- Inchi
- InChI=1S/C20H28O12/c1-3-28-18(27)10-7-30-19(13-9(6-29-8(2)22)4-11(23)14(10)13)32-20-17(26)16(25)15(24)12(5-21)31-20/h4,7,11-17,19-21,23-26H,3,5-6H2,1-2H3/t11-,12+,13+,14-,15+,16-,17+,19-,20-/m0/s1
- Isomeric Smiles
- CCOC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H](C=C2COC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.2974
- Num H Donors
- 5
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2030
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asperulosidic acid ethyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Asperulosidic acid ethyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
asperulosidic acid ethyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
asperulosidic acid ethyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017141
Npass
NPC302676
Tcmid
35520
Pub Chem
21580986
Tcmbank
TCMBANKIN023118
Etcm Ingredient
asperulosidic acid ethyl ester
Itcmdb Generated
ITX-INGREDIENT-7829513CEDFA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O12/c1-3-28-18(27)10-7-30-19(13-9(6-29-8(2)22)4-11(23)14(10)13)32-20-17(26)16(25)15(24)12(5-21)31-20/h4,7,11-17,19-21,23-26H,3,5-6H2,1-2H3/t11-,12+,13+,14-,15+,16-,17+,19-,20-/m0/s1
Mol Wt
460.4320000000001
Smiles
CCOC(=O)C1=COC(C2C1C(C=C2COC(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O
Mol Log P
-2.297399999999997
In Ch Ikey
CWBXOWNEYBLJQQ-JQGWABBYSA-N
Num Hdonors
5
Drug Likeness
0.203
Num Hacceptors
12
Isomeric Smiles
CCOC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H](C=C2COC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
CCOC(=O)C1=COC(C2C1C(C=C2COC(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O
Molecular Weight
460.160
Molecular Weight
460.4 g/mol
Molecular Formula
C20H28O12
Molecular Formula
C20H28O12
Molecular Formula
C20H28O12
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.203