Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27633
- Core Entity Id
- 33899
- Source Entity Count
- 1
- Preferred Name
- Niranthin
- Name En
- Pubchem Id
- 13989915
- Smiles Canonical
- COCC(CC1=CC(=C(C=C1)OC)OC)C(CC2=CC3=C(C(=C2)OC)OCO3)COC
- Molecular Formula
- C24H32O7
- Molecular Weight
- 432.5130
- Inchikey
- RCFGIEPQSDGMJJ-OALUTQOASA-N
- Inchi
- InChI=1S/C24H32O7/c1-25-13-18(8-16-6-7-20(27-3)21(10-16)28-4)19(14-26-2)9-17-11-22(29-5)24-23(12-17)30-15-31-24/h6-7,10-12,18-19H,8-9,13-15H2,1-5H3/t18-,19-/m0/s1
- Isomeric Smiles
- COC[C@H](CC1=CC(=C(C=C1)OC)OC)[C@@H](CC2=CC3=C(C(=C2)OC)OCO3)COC
- Cas Id
- Ob Score
- Mol Logp
- 3.7515
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.5060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Niranthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Niranthin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Niranthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
niranthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
50656-77-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
50656-77-4
Role
alias
Source
HERB_v2
Preferred
No
Name
6-[(2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-[(2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
6-[(2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-2H-1,3-benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-[(2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-2H-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948630
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948630
Role
alias
Source
itcmdb_public
Preferred
No
Name
CID 13989915
Role
alias
Source
HERB_v2
Preferred
No
Name
CID 13989915
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-56189
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-56189
Role
alias
Source
itcmdb_public
Preferred
No
Name
PD018093
Role
alias
Source
itcmdb_public
Preferred
No
Name
PD018093
Role
alias
Source
HERB_v2
Preferred
No
Name
XN164986
Role
alias
Source
HERB_v2
Preferred
No
Name
XN164986
Role
alias
Source
itcmdb_public
Preferred
No
Name
rac-Niranthin
Role
alias
Source
HERB_v2
Preferred
No
Name
rac-Niranthin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
50656-77-46-[(2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole6-[(2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-2H-1,3-benzodioxoleAKOS032948630CID 13989915DA-56189PD018093XN164986rac-Niranthin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037014
Npass
NPC28408
Tcmid
15613
Pub Chem
13989915
Tcmbank
TCMBANKIN036910
Etcm Ingredient
Niranthin
Itcmdb Generated
ITX-INGREDIENT-264FF8C1BE98
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H32O7/c1-25-13-18(8-16-6-7-20(27-3)21(10-16)28-4)19(14-26-2)9-17-11-22(29-5)24-23(12-17)30-15-31-24/h6-7,10-12,18-19H,8-9,13-15H2,1-5H3/t18-,19-/m0/s1
Mol Wt
432.5130000000003
Smiles
COCC(CC1=CC(=C(C=C1)OC)OC)C(CC2=CC3=C(C(=C2)OC)OCO3)COC
Mol Log P
3.751500000000003
In Ch Ikey
RCFGIEPQSDGMJJ-OALUTQOASA-N
Mol2 Path
/TCM_database/2007_3d_all/15622.mol2
Reference
26752676
Num Hdonors
0
Drug Likeness
0.506
Num Hacceptors
7
Isomeric Smiles
COC[C@H](CC1=CC(=C(C=C1)OC)OC)[C@@H](CC2=CC3=C(C(=C2)OC)OCO3)COC
Canonical Smiles
COCC(CC1=CC(=C(C=C1)OC)OC)C(CC2=CC3=C(C(=C2)OC)OCO3)COC
Herb Alias Names
50656-77-4rac-Niranthin6-[(2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxoleCID 139899156-[(2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-2H-1,3-benzodioxoleAKOS032948630DA-56189PD018093XN164986
Molecular Weight
432.210
Molecular Weight
432.5 g/mol
Molecular Formula
C24H32O7
Molecular Formula
C24H32O7
Molecular Formula
C24H32O7
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.100
Quantitative Estimate Of Drug Likeness（Qed）
0.506