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
- 34090
- Core Entity Id
- 41087
- Source Entity Count
- 1
- Preferred Name
- Strophanthidin-glucoside
- Name En
- Pubchem Id
- 22346
- Smiles Canonical
- CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C=O)O
- Molecular Formula
- C29H42O11
- Molecular Weight
- 566.6440
- Inchikey
- UWXGONCJXIMJRE-OXDHUBJPSA-N
- Inchi
- InChI=1S/C29H42O11/c1-26-6-3-18-19(29(26,37)9-5-17(26)15-10-21(32)38-13-15)4-8-28(36)11-16(2-7-27(18,28)14-31)39-25-24(35)23(34)22(33)20(12-30)40-25/h10,14,16-20,22-25,30,33-37H,2-9,11-13H2,1H3/t16-,17+,18?,19?,20?,22+,23?,24?,25+,26+,27-,28-,29-/m0/s1
- Isomeric Smiles
- C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O[C@H]6C(C([C@@H](C(O6)CO)O)O)O)C=O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2776
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Strophanthidin-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Strophanthidin-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Strophanthidin-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
strophanthidin-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(Hexopyranosyloxy)-5,14-dihydroxy-19-oxocard-20(22)-enolide
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(Hexopyranosyloxy)-5,14-dihydroxy-19-oxocard-20(22)-enolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
6014-43-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
6014-43-3
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40975566
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40975566
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-(Hexopyranosyloxy)-5,14-dihydroxy-19-oxocard-20(22)-enolide6014-43-3DTXSID40975566
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044990
Tcmid
20383
Pub Chem
22346
Tcmbank
TCMBANKIN037558
Etcm Ingredient
Strophanthidin-glucoside
Itcmdb Generated
ITX-INGREDIENT-AA59BF9C6E3A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H42O11/c1-26-6-3-18-19(29(26,37)9-5-17(26)15-10-21(32)38-13-15)4-8-28(36)11-16(2-7-27(18,28)14-31)39-25-24(35)23(34)22(33)20(12-30)40-25/h10,14,16-20,22-25,30,33-37H,2-9,11-13H2,1H3/t16-,17+,18?,19?,20?,22+,23?,24?,25+,26+,27-,28-,29-/m0/s1
Mol Wt
566.6440000000005
Smiles
CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C=O)O
Mol Log P
-0.2775999999999985
In Ch Ikey
UWXGONCJXIMJRE-OXDHUBJPSA-N
Mol2 Path
/TCM_database/2007_3d_all/20399.mol2
Reference
1521, 2498
Num Hdonors
6
Drug Likeness
0.146
Num Hacceptors
11
Isomeric Smiles
C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O[C@H]6C(C([C@@H](C(O6)CO)O)O)O)C=O)O
Canonical Smiles
CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C=O)O
Herb Alias Names
6014-43-3DTXSID409755663-(Hexopyranosyloxy)-5,14-dihydroxy-19-oxocard-20(22)-enolide
Molecular Weight
566.270
Molecular Formula
C29H42O11
Molecular Formula
C29H42O11
Molecular Formula
C29H42O11
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.967
Quantitative Estimate Of Drug Likeness（Qed）
0.196