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
- 21877
- Core Entity Id
- 27501
- Source Entity Count
- 1
- Preferred Name
- Hyperectine
- Name En
- Pubchem Id
- 137796412
- Smiles Canonical
- CN1CCC2=CC3=C(C=C2C14CC5=C(C4C6=C(C(=O)NC6=O)N)C7=C(C=C5)OCO7)OCO3
- Molecular Formula
- C24H21N3O6
- Molecular Weight
- 447.4470
- Inchikey
- SPJFMVFHRMKUFD-CYFREDJKSA-N
- Inchi
- InChI=1S/C24H21N3O6/c1-27-5-4-11-6-15-16(32-9-31-15)7-13(11)24(27)8-12-2-3-14-21(33-10-30-14)17(12)19(24)18-20(25)23(29)26-22(18)28/h2-3,6-7,19H,4-5,8-10H2,1H3,(H3,25,26,28,29)/t19-,24-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC3=C(C=C2[C@]14CC5=C([C@H]4C6=C(C(=O)NC6=O)N)C7=C(C=C5)OCO7)OCO3
- Cas Id
- Ob Score
- Mol Logp
- 1.0363
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hyperectine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hyperectine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hyperectine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-amino-4-((7R,8S)-6'-methylspiro(6,8-dihydrocyclopenta(g)(1,3)benzodioxole-7,5'-7,8-dihydro-(1,3)dioxolo(4,5-g)isoquinoline)-8-yl)pyrrole-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-amino-4-[(7R,8S)-6'-methylspiro[6,8-dihydrocyclopenta[g][1,3]benzodioxole-7,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-8-yl]pyrrole-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
94656-46-9
Role
alias
Source
HERB_v2
Preferred
No
Name
94656-46-9
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-amino-4-((7R,8S)-6'-methylspiro(6,8-dihydrocyclopenta(g)(1,3)benzodioxole-7,5'-7,8-dihydro-(1,3)dioxolo(4,5-g)isoquinoline)-8-yl)pyrrole-2,5-dione3-amino-4-[(7R,8S)-6'-methylspiro[6,8-dihydrocyclopenta[g][1,3]benzodioxole-7,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-8-yl]pyrrole-2,5-dione94656-46-9
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029823
Tcmid
10881
Pub Chem
13779641215765610
Tcmbank
TCMBANKIN040227
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H21N3O6/c1-27-5-4-11-6-15-16(32-9-31-15)7-13(11)24(27)8-12-2-3-14-21(33-10-30-14)17(12)19(24)18-20(25)23(29)26-22(18)28/h2-3,6-7,19H,4-5,8-10H2,1H3,(H3,25,26,28,29)/t19-,24-/m0/s1
Mol Wt
447.4470000000002
Smiles
CN1CCC2=CC3=C(C=C2C14CC5=C(C4C6=C(C(=O)NC6=O)N)C7=C(C=C5)OCO7)OCO3
Mol Log P
1.0363
In Ch Ikey
SPJFMVFHRMKUFD-CYFREDJKSA-N
Mol2 Path
/TCM_database/2007_3d_all/10882.mol2
Reference
660
Num Hdonors
2
Drug Likeness
0.624
Num Hacceptors
8
Isomeric Smiles
CN1CCC2=CC3=C(C=C2[C@]14CC5=C([C@H]4C6=C(C(=O)NC6=O)N)C7=C(C=C5)OCO7)OCO3
Canonical Smiles
CN1CCC2=CC3=C(C=C2C14CC5=C(C4C6=C(C(=O)NC6=O)N)C7=C(C=C5)OCO7)OCO3
Herb Alias Names
94656-46-93-amino-4-[(7R,8S)-6'-methylspiro[6,8-dihydrocyclopenta[g][1,3]benzodioxole-7,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-8-yl]pyrrole-2,5-dione3-amino-4-((7R,8S)-6'-methylspiro(6,8-dihydrocyclopenta(g)(1,3)benzodioxole-7,5'-7,8-dihydro-(1,3)dioxolo(4,5-g)isoquinoline)-8-yl)pyrrole-2,5-dione
Molecular Weight
447.4 g/mol
Molecular Formula
C24H21N3O6
Molecular Formula
C24H21N3O6
Num Rotatable Bonds
1