Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10710
- Core Entity Id
- 15066
- Source Entity Count
- 1
- Preferred Name
- Ancistrocline
- Name En
- Pubchem Id
- 158203
- Smiles Canonical
- CC1CC2=C(C(=CC(=C2C(N1C)C)OC)O)C3=C4C=CC=C(C4=C(C=C3C)OC)OC
- Molecular Formula
- C26H31NO4
- Molecular Weight
- 421.5370
- Inchikey
- DJKKAJMAHBJDCM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C26H31NO4/c1-14-11-21(30-6)26-17(9-8-10-20(26)29-5)23(14)25-18-12-15(2)27(4)16(3)24(18)22(31-7)13-19(25)28/h8-11,13,15-16,28H,12H2,1-7H3
- Isomeric Smiles
- CC1CC2=C(C(=CC(=C2C(N1C)C)OC)O)C3=C4C=CC=C(C4=C(C=C3C)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 5.4840
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ancistrocline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ancistrocline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ancistrocline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-(4,5-Dimethoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,2,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(4,5-Dimethoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,2,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Isoquinolinol, 5-(4,5-dimethoxy-2-methyl-1-naphthalenyl)-1,2,3,4-tetrahydro-8-methoxy-1,2,3-trimethyl-, stereoisomer
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Isoquinolinol, 5-(4,5-dimethoxy-2-methyl-1-naphthalenyl)-1,2,3,4-tetrahydro-8-methoxy-1,2,3-trimethyl-, stereoisomer
Role
alias
Source
itcmdb_public
Preferred
No
Name
82189-88-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
82189-88-6
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101002537
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101002537
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC656308
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC656308
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-(4,5-Dimethoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,2,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol6-Isoquinolinol, 5-(4,5-dimethoxy-2-methyl-1-naphthalenyl)-1,2,3,4-tetrahydro-8-methoxy-1,2,3-trimethyl-, stereoisomer82189-88-6DTXSID101002537NSC656308
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015992
Npass
NPC43847
Tcmid
35973
Pub Chem
158203
Tcmbank
TCMBANKIN008656
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H31NO4/c1-14-11-21(30-6)26-17(9-8-10-20(26)29-5)23(14)25-18-12-15(2)27(4)16(3)24(18)22(31-7)13-19(25)28/h8-11,13,15-16,28H,12H2,1-7H3
Mol Wt
421.5370000000002
Smiles
CC1CC2=C(C(=CC(=C2C(N1C)C)OC)O)C3=C4C=CC=C(C4=C(C=C3C)OC)OC
Mol Log P
5.484020000000006
In Ch Ikey
DJKKAJMAHBJDCM-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.604
Num Hacceptors
5
Isomeric Smiles
CC1CC2=C(C(=CC(=C2C(N1C)C)OC)O)C3=C4C=CC=C(C4=C(C=C3C)OC)OC
Canonical Smiles
CC1CC2=C(C(=CC(=C2C(N1C)C)OC)O)C3=C4C=CC=C(C4=C(C=C3C)OC)OC
Herb Alias Names
82189-88-66-Isoquinolinol, 5-(4,5-dimethoxy-2-methyl-1-naphthalenyl)-1,2,3,4-tetrahydro-8-methoxy-1,2,3-trimethyl-, stereoisomerDTXSID101002537NSC656308NSC-6563085-(4,5-Dimethoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,2,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol
Molecular Weight
421.5 g/mol
Molecular Formula
C26H31NO4
Molecular Formula
C26H31NO4
Num Rotatable Bonds
4