Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18306
- Core Entity Id
- 23524
- Source Entity Count
- 1
- Preferred Name
- Epistephanine
- Name En
- Pubchem Id
- 275004
- Smiles Canonical
- CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O3)OC)OC)C=C5)OC
- Molecular Formula
- C37H38N2O6
- Molecular Weight
- 606.7190
- Inchikey
- ZKHQJCUUEXSGCM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C37H38N2O6/c1-39-15-13-24-19-31(41-3)33-21-27(24)29(39)17-23-8-11-30(40-2)32(18-23)44-26-9-6-22(7-10-26)16-28-35-25(12-14-38-28)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,29H,12-17H2,1-5H3
- Isomeric Smiles
- CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O3)OC)OC)C=C5)OC
- Cas Id
- Ob Score
- Mol Logp
- 6.9786
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Epistephanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Epistephanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Epistephanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
epistephanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
549-08-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
549-08-6
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-121392
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC121392
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
549-08-6NSC-121392NSC121392
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025423
Npass
NPC195538
Tcmid
7023
Pub Chem
2750045317122
Tcmbank
TCMBANKIN018299
Etcm Ingredient
Epistephanine
Itcmdb Generated
ITX-INGREDIENT-97E7FF745F89
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H38N2O6/c1-39-15-13-24-19-31(41-3)33-21-27(24)29(39)17-23-8-11-30(40-2)32(18-23)44-26-9-6-22(7-10-26)16-28-35-25(12-14-38-28)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,29H,12-17H2,1-5H3
Mol Wt
606.7190000000004
Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O3)OC)OC)C=C5)OC
Mol Log P
6.978600000000008
In Ch Ikey
ZKHQJCUUEXSGCM-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.248
Num Hacceptors
8
Isomeric Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O3)OC)OC)C=C5)OC
Canonical Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O3)OC)OC)C=C5)OC
Herb Alias Names
NSC121392NSC-121392549-08-6
Molecular Weight
606.270
Molecular Weight
606.7 g/mol
Molecular Formula
C37H38N2O6
Molecular Formula
C37H38N2O6
Molecular Formula
C37H38N2O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.954
Quantitative Estimate Of Drug Likeness（Qed）
0.248