Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27663
- Core Entity Id
- 33931
- Source Entity Count
- 1
- Preferred Name
- Nirphyllin
- Name En
- Pubchem Id
- 5491556
- Smiles Canonical
- COCC(CC1=CC2=C(C(=C1)OC)OCO2)C(CC3=CC(=C(C(=C3)OC)O)OC)COC
- Molecular Formula
- C24H32O8
- Molecular Weight
- 448.5120
- Inchikey
- RYZNPFYAGDHZDT-ROUUACIJSA-N
- Inchi
- InChI=1S/C24H32O8/c1-26-12-17(6-15-8-19(28-3)23(25)20(9-15)29-4)18(13-27-2)7-16-10-21(30-5)24-22(11-16)31-14-32-24/h8-11,17-18,25H,6-7,12-14H2,1-5H3/t17-,18-/m0/s1
- Isomeric Smiles
- COC[C@H](CC1=CC2=C(C(=C1)OC)OCO2)[C@@H](CC3=CC(=C(C(=C3)OC)O)OC)COC
- Cas Id
- Ob Score
- Mol Logp
- 3.4571
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.5290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nirphyllin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nirphyllin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nirphyllin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nirphyllin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
120396-54-5
Role
alias
Source
HERB_v2
Preferred
No
Name
120396-54-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-dimethoxy-4-((2R,3R)-4-methoxy-3-((7-methoxy-1,3-benzodioxol-5-yl)methyl)-2-(methoxymethyl)butyl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-dimethoxy-4-((2R,3R)-4-methoxy-3-((7-methoxy-1,3-benzodioxol-5-yl)methyl)-2-(methoxymethyl)butyl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID9075329
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID9075329
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20152838
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20152838
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 2,6-dimethoxy-4-(4-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-bis(methoxymethyl)butyl)-, (R*,R*)-()-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 2,6-dimethoxy-4-(4-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-bis(methoxymethyl)butyl)-, (R*,R*)-()-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
120396-54-52,6-dimethoxy-4-((2R,3R)-4-methoxy-3-((7-methoxy-1,3-benzodioxol-5-yl)methyl)-2-(methoxymethyl)butyl)phenolDTXCID9075329DTXSID20152838Phenol, 2,6-dimethoxy-4-(4-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-bis(methoxymethyl)butyl)-, (R*,R*)-()-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037015
Npass
NPC79397
Tcmid
15614
Pub Chem
5491556
Tcmbank
TCMBANKIN042630
Etcm Ingredient
Nirphyllin
Itcmdb Generated
ITX-INGREDIENT-5CB481913888
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H32O8/c1-26-12-17(6-15-8-19(28-3)23(25)20(9-15)29-4)18(13-27-2)7-16-10-21(30-5)24-22(11-16)31-14-32-24/h8-11,17-18,25H,6-7,12-14H2,1-5H3/t17-,18-/m0/s1
Mol Wt
448.5120000000002
Smiles
COCC(CC1=CC2=C(C(=C1)OC)OCO2)C(CC3=CC(=C(C(=C3)OC)O)OC)COC
Mol Log P
3.457100000000002
In Ch Ikey
RYZNPFYAGDHZDT-ROUUACIJSA-N
Mol2 Path
/TCM_database/2007_3d_all/15623.mol2
Reference
2677
Num Hdonors
1
Drug Likeness
0.529
Num Hacceptors
8
Isomeric Smiles
COC[C@H](CC1=CC2=C(C(=C1)OC)OCO2)[C@@H](CC3=CC(=C(C(=C3)OC)O)OC)COC
Canonical Smiles
COCC(CC1=CC2=C(C(=C1)OC)OCO2)C(CC3=CC(=C(C(=C3)OC)O)OC)COC
Herb Alias Names
120396-54-5DTXSID201528382,6-dimethoxy-4-((2R,3R)-4-methoxy-3-((7-methoxy-1,3-benzodioxol-5-yl)methyl)-2-(methoxymethyl)butyl)phenol2,6-dimethoxy-4-[(2R,3R)-4-methoxy-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(methoxymethyl)butyl]phenolDTXCID9075329Phenol, 2,6-dimethoxy-4-(4-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-bis(methoxymethyl)butyl)-, (R*,R*)-()-Phenol, 2,6-dimethoxy-4-(4-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-bis(methoxymethyl)butyl)-, (R*,R*)-(+)-
Molecular Weight
448.210
Molecular Weight
448.5 g/mol
Molecular Formula
C24H32O8
Molecular Formula
C24H32O8
Molecular Formula
C24H32O8
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.100
Quantitative Estimate Of Drug Likeness（Qed）
0.529