Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11856
- Core Entity Id
- 16346
- Source Entity Count
- 1
- Preferred Name
- Austroside a
- Name En
- Pubchem Id
- 102428817
- Smiles Canonical
- CC1CC(=O)CC(C1(C=CC(=O)COC2C(C(C(C(O2)CO)O)O)O)O)(C)C
- Molecular Formula
- C19H30O9
- Molecular Weight
- 402.4400
- Inchikey
- JXUZZVJIZYFBAT-FNNVBTKYSA-N
- Inchi
- InChI=1S/C19H30O9/c1-10-6-12(22)7-18(2,3)19(10,26)5-4-11(21)9-27-17-16(25)15(24)14(23)13(8-20)28-17/h4-5,10,13-17,20,23-26H,6-9H2,1-3H3/b5-4+/t10-,13-,14-,15+,16-,17-,19-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC(=O)CC([C@]1(/C=C/C(=O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- -1.3155
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Austroside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Austroside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Austroside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
austroside a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017384
Tcmid
2022
Pub Chem
102428817
Tcmbank
TCMBANKIN046649
Etcm Ingredient
Austroside A
Itcmdb Generated
ITX-INGREDIENT-B4548F9C6606
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H30O9/c1-10-6-12(22)7-18(2,3)19(10,26)5-4-11(21)9-27-17-16(25)15(24)14(23)13(8-20)28-17/h4-5,10,13-17,20,23-26H,6-9H2,1-3H3/b5-4+/t10-,13-,14-,15+,16-,17-,19-/m1/s1
Mol Wt
402.4400000000001
Smiles
CC1CC(=O)CC(C1(C=CC(=O)COC2C(C(C(C(O2)CO)O)O)O)O)(C)C
Mol Log P
-1.315499999999999
In Ch Ikey
JXUZZVJIZYFBAT-FNNVBTKYSA-N
Mol2 Path
/TCM_database/2007_3d_all/02022.mol2
Reference
5052
Num Hdonors
5
Drug Likeness
0.341
Num Hacceptors
9
Isomeric Smiles
C[C@@H]1CC(=O)CC([C@]1(/C=C/C(=O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C
Canonical Smiles
CC1CC(=O)CC(C1(C=CC(=O)COC2C(C(C(C(O2)CO)O)O)O)O)(C)C
Molecular Weight
402.190
Molecular Formula
C19H30O9
Molecular Formula
C19H30O9
Molecular Formula
C19H30O9
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.341