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
- 29337
- Core Entity Id
- 35793
- Source Entity Count
- 1
- Preferred Name
- Pennsylvanine
- Name En
- Pubchem Id
- 308336
- Smiles Canonical
- CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC)OC)OC
- Molecular Formula
- C40H46N2O8
- Molecular Weight
- 682.8140
- Inchikey
- UJDHNXMYMWDWQG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C40H46N2O8/c1-41-11-9-22-16-33(45-4)34(46-5)19-26(22)28(41)14-25-15-30(43)32(44-3)21-31(25)50-36-18-24-13-29-38-23(10-12-42(29)2)17-37(48-7)40(49-8)39(38)27(24)20-35(36)47-6/h15-21,28-29,43H,9-14H2,1-8H3
- Isomeric Smiles
- CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 6.7599
- Num H Donors
- 1
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pennsylvanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pennsylvanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pennsylvanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pennsylvanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Pennsylvanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Pennsylvanine
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxy-4-[(1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxy-4-[(1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
53466-31-2
Role
alias
Source
HERB_v2
Preferred
No
Name
53466-31-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID20259932
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID20259932
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50308806
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50308806
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC209760
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC209760
Role
alias
Source
HERB_v2
Preferred
No
Name
pennsylvanine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Pennsylvanine5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxy-4-[(1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]phenol53466-31-2DTXCID20259932DTXSID50308806NSC209760
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039117
Npass
NPC279192
Tcmid
16803
Tcm Id
205642056520566
Pub Chem
308336
Tcmbank
TCMBANKIN044679
Etcm Ingredient
Pennsylvanine
Itcmdb Generated
ITX-INGREDIENT-11F667D9B4A0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H46N2O8/c1-41-11-9-22-16-33(45-4)34(46-5)19-26(22)28(41)14-25-15-30(43)32(44-3)21-31(25)50-36-18-24-13-29-38-23(10-12-42(29)2)17-37(48-7)40(49-8)39(38)27(24)20-35(36)47-6/h15-21,28-29,43H,9-14H2,1-8H3
Mol Wt
682.8140000000004
Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC)OC)OC
Mol Log P
6.75990000000001
In Ch Ikey
UJDHNXMYMWDWQG-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/16816.mol2
Reference
3596, 1648, 3597,3598
Num Hdonors
1
Drug Likeness
0.194
Num Hacceptors
10
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC)OC)OC
Canonical Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC)OC)OC
Herb Alias Names
(+)-Pennsylvanine53466-31-2DTXSID503088065-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxy-4-[(1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]phenol5-((6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)-2-methoxy-4-((1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-9-yl)oxy)phenolNSC209760DTXCID20259932NSC-209760
Molecular Weight
682.330
Molecular Weight
0
Molecular Formula
C40H46N2O8
Molecular Formula
C40H46N2O8
Molecular Formula
C40H46N2O8
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.951
Quantitative Estimate Of Drug Likeness（Qed）
0.194