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
- 21898
- Core Entity Id
- 27525
- Source Entity Count
- 1
- Preferred Name
- Hypoepistephanine
- Name En
- Pubchem Id
- 282017
- Smiles Canonical
- CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O3)OC)OC)C=C5)OC
- Molecular Formula
- C36H36N2O6
- Molecular Weight
- 592.6920
- Inchikey
- FKHCVUFZOFEROS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C36H36N2O6/c1-38-14-12-23-18-31(40-2)32-20-26(23)28(38)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-27-34-24(11-13-37-27)19-33(41-3)35(42-4)36(34)44-32/h5-10,17-20,28,39H,11-16H2,1-4H3
- Isomeric Smiles
- CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O3)OC)OC)C=C5)OC
- Cas Id
- Ob Score
- Mol Logp
- 6.6756
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hypoepistephanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hypoepistephanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hypoepistephanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
hypoepistephanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL502779
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL502779
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC135070
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC135070
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL502779NSC135070
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029849
Npass
NPC318805
Tcmid
10892
Pub Chem
282017
Tcmbank
TCMBANKIN024547
Etcm Ingredient
Hypoepistephanine
Itcmdb Generated
ITX-INGREDIENT-29A7A5B8A41D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H36N2O6/c1-38-14-12-23-18-31(40-2)32-20-26(23)28(38)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-27-34-24(11-13-37-27)19-33(41-3)35(42-4)36(34)44-32/h5-10,17-20,28,39H,11-16H2,1-4H3
Mol Wt
592.6920000000003
Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O3)OC)OC)C=C5)OC
Mol Log P
6.675600000000008
In Ch Ikey
FKHCVUFZOFEROS-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.284
Num Hacceptors
8
Isomeric Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)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)O)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O3)OC)OC)C=C5)OC
Herb Alias Names
NSC135070CHEMBL502779
Molecular Weight
592.260
Molecular Weight
592.7 g/mol
Molecular Formula
C36H36N2O6
Molecular Formula
C36H36N2O6
Molecular Formula
C36H36N2O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.959
Quantitative Estimate Of Drug Likeness（Qed）
0.284