Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36216
- Core Entity Id
- 43447
- Source Entity Count
- 1
- Preferred Name
- Uscharidin
- Name En
- Pubchem Id
- 441874
- Smiles Canonical
- CC1CC(=O)C2(C(O1)OC3CC4CCC5C(C4(CC3O2)C=O)CCC6(C5(CCC6C7=CC(=O)OC7)O)C)O
- Molecular Formula
- C29H38O9
- Molecular Weight
- 530.6140
- Inchikey
- YOCULAYFPPWLRI-OLEQQPCLSA-N
- Inchi
- InChI=1S/C29H38O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-22,25,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,25+,26-,27-,28+,29+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2089
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Uscharidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Uscharidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Uscharidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Uscharidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Calotropis procera
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(1S,3R,5S,7R,10R,12R,14R,15S,18R,19R,22S,23R)-10,22-dihydroxy-7,18-dimethyl-9-oxo-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,3R,5S,7R,10R,12R,14R,15S,18R,19R,22S,23R)-10,22-dihydroxy-7,18-dimethyl-9-oxo-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2.ALPHA.,3.BETA.,5.ALPHA.)-14-HYDROXY-19-OXO-2,3-(((2S,3R,6R)-TETRAHYDRO-3-HYDROXY-6-METHYL-4-OXO-2H-PYRAN-3,2-DIYL)BIS(OXY))CARD-20(22)-ENOLIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2.ALPHA.,3.BETA.,5.ALPHA.)-14-HYDROXY-19-OXO-2,3-(((2S,3R,6R)-TETRAHYDRO-3-HYDROXY-6-METHYL-4-OXO-2H-PYRAN-3,2-DIYL)BIS(OXY))CARD-20(22)-ENOLIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
24321-47-9
Role
alias
Source
HERB_v2
Preferred
No
Name
24321-47-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
2GU13C5298
Role
alias
Source
itcmdb_public
Preferred
No
Name
2GU13C5298
Role
alias
Source
HERB_v2
Preferred
No
Name
4-18-00-03125 (Beilstein Handbook Reference)
Role
alias
Source
HERB_v2
Preferred
No
Name
4-18-00-03125 (Beilstein Handbook Reference)
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0072200
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0072200
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9913
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9913
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-2GU13C5298
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-2GU13C5298
Role
alias
Source
HERB_v2
Preferred
No
Name
USCHARIDIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
USCHARIDIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Calotropis procera(1S,3R,5S,7R,10R,12R,14R,15S,18R,19R,22S,23R)-10,22-dihydroxy-7,18-dimethyl-9-oxo-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde(2.ALPHA.,3.BETA.,5.ALPHA.)-14-HYDROXY-19-OXO-2,3-(((2S,3R,6R)-TETRAHYDRO-3-HYDROXY-6-METHYL-4-OXO-2H-PYRAN-3,2-DIYL)BIS(OXY))CARD-20(22)-ENOLIDE24321-47-92GU13C52984-18-00-03125 (Beilstein Handbook Reference)BRN 0072200CHEBI:9913UNII-2GU13C5298USCHARIDIN [MI]
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047632
Npass
NPC171619
Tcmid
22264
Pub Chem
441874
Tcmbank
TCMBANKIN039459
Etcm Ingredient
Uscharidin
Itcmdb Generated
ITX-INGREDIENT-36E9466685E5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H38O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-22,25,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,25+,26-,27-,28+,29+/m1/s1
Mol Wt
530.6140000000004
Mol Log P
2.2089
In Ch Ikey
YOCULAYFPPWLRI-OLEQQPCLSA-N
Tcm Name2
Calotropis procera
Mol2 Path
/TCM_database/2007_3d_all/22280.mol2
Reference
658
Num Hdonors
2
Drug Likeness
0.314
Num Hacceptors
9
Isomeric Smiles
C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O
Canonical Smiles
CC1CC(=O)C2(C(O1)OC3CC4CCC5C(C4(CC3O2)C=O)CCC6(C5(CCC6C7=CC(=O)OC7)O)C)O
Herb Alias Names
24321-47-9CHEBI:9913USCHARIDIN [MI]2GU13C5298UNII-2GU13C5298(1S,3R,5S,7R,10R,12R,14R,15S,18R,19R,22S,23R)-10,22-dihydroxy-7,18-dimethyl-9-oxo-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehydeBRN 00722004-18-00-03125 (Beilstein Handbook Reference)(2.ALPHA.,3.BETA.,5.ALPHA.)-14-HYDROXY-19-OXO-2,3-(((2S,3R,6R)-TETRAHYDRO-3-HYDROXY-6-METHYL-4-OXO-2H-PYRAN-3,2-DIYL)BIS(OXY))CARD-20(22)-ENOLIDE
Molecular Weight
530.250
Molecular Weight
530.6 g/mol
Molecular Formula
C29H38O9
Molecular Formula
C29H38O9
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.944
Quantitative Estimate Of Drug Likeness（Qed）
0.389