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
- 7379
- Core Entity Id
- 11384
- Source Entity Count
- 1
- Preferred Name
- 6,7-seco-19,20-epoxyangustilobine b
- Name En
- Pubchem Id
- 101636548
- Smiles Canonical
- CN1CCC2C3(C1)C(O3)COCC2(C4=CC5=CC=CC=C5N4)C(=O)OC
- Molecular Formula
- C20H24N2O4
- Molecular Weight
- 356.4220
- Inchikey
- ZRHIVYJLFXQRDR-ZQEOKTMCSA-N
- Inchi
- InChI=1S/C20H24N2O4/c1-22-8-7-15-19(18(23)24-2,12-25-10-17-20(15,11-22)26-17)16-9-13-5-3-4-6-14(13)21-16/h3-6,9,15,17,21H,7-8,10-12H2,1-2H3/t15?,17?,19-,20?/m0/s1
- Isomeric Smiles
- CN1CCC2[C@@](COCC3C2(C1)O3)(C4=CC5=CC=CC=C5N4)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.6982
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6,7-Seco-19,20-epoxyangustilobine B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6,7-seco-19,20-epoxyangustilobine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6,7-seco-19,20-epoxyangustilobine b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6,7-seco-19,20-epoxyangustilobine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012100
Tcmid
19597
Pub Chem
101636548
Tcmbank
TCMBANKIN038705
Etcm Ingredient
6,7-Seco-19,20-epoxyangustilobine B
Itcmdb Generated
ITX-INGREDIENT-273DC37F5F89
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24N2O4/c1-22-8-7-15-19(18(23)24-2,12-25-10-17-20(15,11-22)26-17)16-9-13-5-3-4-6-14(13)21-16/h3-6,9,15,17,21H,7-8,10-12H2,1-2H3/t15?,17?,19-,20?/m0/s1
Mol Wt
356.4220000000001
Smiles
CN1CCC2C3(C1)C(O3)COCC2(C4=CC5=CC=CC=C5N4)C(=O)OC
Mol Log P
1.698199999999999
In Ch Ikey
ZRHIVYJLFXQRDR-ZQEOKTMCSA-N
Mol2 Path
/TCM_database/2007_3d_all/19612.mol2
Reference
2806
Num Hdonors
1
Drug Likeness
0.655
Num Hacceptors
5
Isomeric Smiles
CN1CCC2[C@@](COCC3C2(C1)O3)(C4=CC5=CC=CC=C5N4)C(=O)OC
Canonical Smiles
CN1CCC2C3(C1)C(O3)COCC2(C4=CC5=CC=CC=C5N4)C(=O)OC
Molecular Weight
356.170
Molecular Weight
356.4 g/mol
Molecular Formula
C20H24N2O4
Molecular Formula
C20H24N2O4
Molecular Formula
C20H24N2O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.908
Quantitative Estimate Of Drug Likeness（Qed）
0.655