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: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 45528
- Core Entity Id
- 88539
- Source Entity Count
- 1
- Preferred Name
- Neferin
- Name En
- Pubchem Id
- 159654
- Smiles Canonical
- COc1ccc(CC2c3cc(Oc4cc(CC5c6cc(OC)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CCN2C)cc1
- Molecular Formula
- C38H44N2O6
- Molecular Weight
- 624.7700
- Inchikey
- MIBATSHDJRIUJK-ROJLCIKYSA-N
- Inchi
- InChI=1S/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1
- Isomeric Smiles
- Cas Id
- 2292-16-2
- Ob Score
- 24.2980
- Mol Logp
- 7.0000
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 10
- Drug Likeness
- Polar Surface Area
- 73.0000
- Molecular Volume
- 444.0000
- Alogp
- 7.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neferin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Neferin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2292-16-2
Role
alias
Source
TCMBank
Preferred
No
Name
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-6-methoxy-1-(4-methoxybenzyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1523459
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-2-((1,2,3,4-tetrahydro-6-methoxy-1-((4-methoxyphenyl)methyl)-2-methyl-7-isoquinolinyl)oxy)-
Role
alias
Source
TCMBank
Preferred
No
Name
Chemical structure of neferine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
莲子心
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIAN ZI XIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hindu Lotus Plumule
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2292-16-24-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-6-methoxy-1-(4-methoxybenzyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenolBRN 1523459Phenol, 4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-2-((1,2,3,4-tetrahydro-6-methoxy-1-((4-methoxyphenyl)methyl)-2-methyl-7-isoquinolinyl)oxy)-Chemical structure of neferine莲子心LIAN ZI XINHindu Lotus Plumule
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036517
Tcmsp
MOL009171
Sym Map
SMIT10335
Tcmbank
TCMBANKIN018711TCMBANKIN013799TCMBANKIN053710
Etcm Ingredient
Chemical structure of neferine
Itcmdb Generated
ITX-INGREDIENT-599C7F75A6BEITX-INGREDIENT-E8336762B771ITX-INGREDIENT-7FB91525F737
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
7
Smiles
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC
37 Flag
37
C Count
38
N Count
2
O Count
6
P Count
0
S Count
0
Version
v1,v2
Ob Score
24.2979724.29797047
Suppress
0
Tcm Name
藕节
Tcm Name2
LIAN ZI XIN
Mol2 Path
/TCM_database/7.止血药(25-26)/3.收敛止血药(9-9)/藕节/3D/Chemical structure of neferine.mol2
Reference
6, 900, 5501, 5508
Tcm Name En
Nodus Nelumbinis Rhizomatis
Level1 Name
7.止血药(25-26)
Level2 Name
3.收敛止血药(9-9)
Num H Donors
1
Level1 Name En
hemostatic medicinal
Level2 Name En
astringent hemostatic medicinal
Molecule Weight
624.84
Num H Acceptors
8
Molecular Weight
624.320
Molecular Volume
444
Molecular Weight
624.77
Molecular Formula
C38H44N2O6
Molecular Formula
C38H44N2O6
Num Rotatable Bonds
10
Molecular Polar Surface Area
73
Fda Maximum Daily Dose (Fdamdd)
0.990
Quantitative Estimate Of Drug Likeness（Qed）
0.208