Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11676
- Core Entity Id
- 16148
- Source Entity Count
- 1
- Preferred Name
- Aspidodasycarpine
- Name En
- Pubchem Id
- 118701741
- Smiles Canonical
- CC=C1CNC2CC1C(C34C2(NC5=CC=CC=C53)OCC4)(CO)C(=O)OC
- Molecular Formula
- C21H26N2O4
- Molecular Weight
- 370.4490
- Inchikey
- OQJSSGHGITUGKL-MEASUVLSSA-N
- Inchi
- InChI=1S/C21H26N2O4/c1-3-13-11-22-17-10-15(13)19(12-24,18(25)26-2)20-8-9-27-21(17,20)23-16-7-5-4-6-14(16)20/h3-7,15,17,22-24H,8-12H2,1-2H3/b13-3-/t15-,17-,19?,20-,21-/m0/s1
- Isomeric Smiles
- C/C=C\1/CN[C@H]2C[C@@H]1C([C@@]34[C@@]2(NC5=CC=CC=C53)OCC4)(CO)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.5562
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aspidodasycarpine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aspidodasycarpine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
aspidodasycarpine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEBI:2886
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2886
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27105865
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27105865
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,9R,10S,13E,14S)-13-ethylidene-15-(hydroxymethyl)-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,9R,10S,13E,14S)-13-ethylidene-15-(hydroxymethyl)-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEBI:2886Q27105865methyl (1S,9R,10S,13E,14S)-13-ethylidene-15-(hydroxymethyl)-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017152
Tcmid
1901
Pub Chem
1187017416325869
Tcmbank
TCMBANKIN032298
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H26N2O4/c1-3-13-11-22-17-10-15(13)19(12-24,18(25)26-2)20-8-9-27-21(17,20)23-16-7-5-4-6-14(16)20/h3-7,15,17,22-24H,8-12H2,1-2H3/b13-3-/t15-,17-,19?,20-,21-/m0/s1
Mol Wt
370.4490000000002
Smiles
CC=C1CNC2CC1C(C34C2(NC5=CC=CC=C53)OCC4)(CO)C(=O)OC
Mol Log P
1.5562
In Ch Ikey
OQJSSGHGITUGKL-MEASUVLSSA-N
Num Hdonors
3
Drug Likeness
0.542
Num Hacceptors
6
Isomeric Smiles
C/C=C\1/CN[C@H]2C[C@@H]1C([C@@]34[C@@]2(NC5=CC=CC=C53)OCC4)(CO)C(=O)OC
Canonical Smiles
CC=C1CNC2CC1C(C34C2(NC5=CC=CC=C53)OCC4)(CO)C(=O)OC
Herb Alias Names
CHEBI:2886Q27105865methyl (1S,9R,10S,13E,14S)-13-ethylidene-15-(hydroxymethyl)-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate
Molecular Weight
370.4 g/mol
Molecular Formula
C21H26N2O4
Molecular Formula
C21H26N2O4
Num Rotatable Bonds
2