Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21326
- Core Entity Id
- 26892
- Source Entity Count
- 1
- Preferred Name
- Hernandifoline
- Name En
- Pubchem Id
- 21769937
- Smiles Canonical
- COC1C(CC23CCNC24C1(OC(C4)C5=C3C(=C(C=C5)OC)O)OC)OC(=O)C=CC6=CC(=C(C=C6)OC)O
- Molecular Formula
- C29H33NO9
- Molecular Weight
- 539.5810
- Inchikey
- YYOXLLHHBARIFS-ZLGPTQNVSA-N
- Inchi
- InChI=1S/C29H33NO9/c1-34-19-8-5-16(13-18(19)31)6-10-23(32)38-22-14-27-11-12-30-28(27)15-21(39-29(28,37-4)26(22)36-3)17-7-9-20(35-2)25(33)24(17)27/h5-10,13,21-22,26,30-31,33H,11-12,14-15H2,1-4H3/b10-6-/t21-,22-,26-,27-,28-,29-/m0/s1
- Isomeric Smiles
- CO[C@H]1[C@H](C[C@]23CCN[C@]24[C@]1(O[C@@H](C4)C5=C3C(=C(C=C5)OC)O)OC)OC(=O)/C=C\C6=CC(=C(C=C6)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.9465
- Num H Donors
- 3
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hernandifoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hernandifoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hernandifoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hernandifoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
hernandifoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
30511-63-8
Role
alias
Source
TCMBank
Preferred
No
Name
30511-63-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
30511-63-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1972351
Role
alias
Source
TCMBank
Preferred
No
Name
HERNANDIFOLINE
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-135035
Role
alias
Source
TCMBank
Preferred
No
Name
NSC339276
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC339276
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC339276
Role
alias
Source
TCMBank
Preferred
No
Name
STEPHISOFERULINE
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
30511-63-8CHEMBL1972351NSC-135035NSC339276STEPHISOFERULINE
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029170
Tcmid
9441
Sym Map
SMIT15737
Pub Chem
2176993754587685475263
Tcmbank
TCMBANKIN002594
Etcm Ingredient
Hernandifoline
Itcmdb Generated
ITX-INGREDIENT-AB6EAC89B0BB
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H33NO9/c1-34-19-8-5-16(13-18(19)31)6-10-23(32)38-22-14-27-11-12-30-28(27)15-21(39-29(28,37-4)26(22)36-3)17-7-9-20(35-2)25(33)24(17)27/h5-10,13,21-22,26,30-31,33H,11-12,14-15H2,1-4H3/b10-6-/t21-,22-,26-,27-,28-,29-/m0/s1
Mol Wt
539.5810000000004
Smiles
COC1C(CC23CCNC24C1(OC(C4)C5=C3C(=C(C=C5)OC)O)OC)OC(=O)C=CC6=CC(=C(C=C6)OC)O
Mol Log P
2.946500000000002
Version
v1,v2
In Ch Ikey
YYOXLLHHBARIFS-ZLGPTQNVSA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.357
Num Hacceptors
10
Isomeric Smiles
CO[C@H]1[C@H](C[C@]23CCN[C@]24[C@]1(O[C@@H](C4)C5=C3C(=C(C=C5)OC)O)OC)OC(=O)/C=C\C6=CC(=C(C=C6)OC)O
Canonical Smiles
COC1C(CC23CCNC24C1(OC(C4)C5=C3C(=C(C=C5)OC)O)OC)OC(=O)C=CC6=CC(=C(C=C6)OC)O
Herb Alias Names
NSC33927630511-63-8
Molecular Weight
539.220
Molecular Weight
539.6 g/mol
Molecule Formula
C29H33NO9
Molecular Formula
C29H33NO9
Molecular Formula
C29H33NO9
Molecular Formula
C29H33NO9
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.957
Quantitative Estimate Of Drug Likeness（Qed）
0.357