Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 4Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9985
- Core Entity Id
- 14265
- Source Entity Count
- 1
- Preferred Name
- Alatoside d
- Name En
- Pubchem Id
- 11026030
- Smiles Canonical
- CC1=CCCC2(C1(CC(CC2)C(=C)C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)C
- Molecular Formula
- C21H32O8
- Molecular Weight
- 412.4790
- Inchikey
- MJSUVEADTASQDQ-ZEKJDWQUSA-N
- Inchi
- InChI=1S/C21H32O8/c1-11-5-4-7-20(3)8-6-13(12(2)18(26)27)9-21(11,20)29-19-17(25)16(24)15(23)14(10-22)28-19/h5,13-17,19,22-25H,2,4,6-10H2,1,3H3,(H,26,27)/t13-,14-,15-,16+,17-,19+,20-,21-/m1/s1
- Isomeric Smiles
- CC1=CCC[C@]2([C@]1(C[C@@H](CC2)C(=C)C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.7290
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alatoside D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alatoside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alatoside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alatoside d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015047
Npass
NPC287228
Tcmid
841
Pub Chem
11026030
Tcmbank
TCMBANKIN044526
Etcm Ingredient
Alatoside D
Itcmdb Generated
ITX-INGREDIENT-F3321A0EA312
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H32O8/c1-11-5-4-7-20(3)8-6-13(12(2)18(26)27)9-21(11,20)29-19-17(25)16(24)15(23)14(10-22)28-19/h5,13-17,19,22-25H,2,4,6-10H2,1,3H3,(H,26,27)/t13-,14-,15-,16+,17-,19+,20-,21-/m1/s1
Mol Wt
412.4790000000001
Smiles
CC1=CCCC2(C1(CC(CC2)C(=C)C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)C
Mol Log P
0.7289999999999999
In Ch Ikey
MJSUVEADTASQDQ-ZEKJDWQUSA-N
Mol2 Path
/TCM_database/2007_3d_all/00841.mol2
Reference
3411
Num Hdonors
5
Drug Likeness
0.329
Num Hacceptors
7
Isomeric Smiles
CC1=CCC[C@]2([C@]1(C[C@@H](CC2)C(=C)C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C
Canonical Smiles
CC1=CCCC2(C1(CC(CC2)C(=C)C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)C
Molecular Weight
412.210
Molecular Weight
412.5 g/mol
Molecular Formula
C21H32O8
Molecular Formula
C21H32O8
Molecular Formula
C21H32O8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.401
Quantitative Estimate Of Drug Likeness（Qed）
0.329