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
- 10718
- Core Entity Id
- 15075
- Source Entity Count
- 1
- Preferred Name
- Ancistrotectorine
- Name En
- Pubchem Id
- 179169
- Smiles Canonical
- CC1CC2=CC(=C(C(=C2C(N1C)C)OC)C3=C(C4=C(C=CC=C4OC)C=C3C)O)OC
- Molecular Formula
- C26H31NO4
- Molecular Weight
- 421.5370
- Inchikey
- BHQAJMGEYYHIGV-JKSUJKDBSA-N
- Inchi
- InChI=1S/C26H31NO4/c1-14-11-17-9-8-10-19(29-5)23(17)25(28)21(14)24-20(30-6)13-18-12-15(2)27(4)16(3)22(18)26(24)31-7/h8-11,13,15-16,28H,12H2,1-7H3/t15-,16+/m0/s1
- Isomeric Smiles
- C[C@H]1CC2=CC(=C(C(=C2[C@H](N1C)C)OC)C3=C(C4=C(C=CC=C4OC)C=C3C)O)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
Ancistrotectorine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ancistrotectorine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ancistrotectorine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[(1R,3S)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-8-methoxy-3-methyl-naphthalen-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(1R,3S)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-8-methoxy-3-methylnaphthalen-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
98985-59-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
98985-59-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L44PW
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L44PW
Role
alias
Source
HERB_v2
Preferred
No
Name
C12340
Role
alias
Source
itcmdb_public
Preferred
No
Name
C12340
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:31213
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:31213
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463908
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463908
Role
alias
Source
HERB_v2
Preferred
No
Name
CTK3I7677
Role
alias
Source
HERB_v2
Preferred
No
Name
CTK3I7677
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00243899
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00243899
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-[(1R,3S)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-8-methoxy-3-methyl-naphthalen-1-ol2-[(1R,3S)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-8-methoxy-3-methylnaphthalen-1-ol98985-59-2AC1L44PWC12340CHEBI:31213CHEMBL463908CTK3I7677DTXSID00243899
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015999
Npass
NPC79402
Tcmid
35978
Pub Chem
179169
Tcmbank
TCMBANKIN029833
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H31NO4/c1-14-11-17-9-8-10-19(29-5)23(17)25(28)21(14)24-20(30-6)13-18-12-15(2)27(4)16(3)22(18)26(24)31-7/h8-11,13,15-16,28H,12H2,1-7H3/t15-,16+/m0/s1
Mol Wt
421.5370000000001
Smiles
CC1CC2=CC(=C(C(=C2C(N1C)C)OC)C3=C(C4=C(C=CC=C4OC)C=C3C)O)OC
Mol Log P
5.484020000000008
In Ch Ikey
BHQAJMGEYYHIGV-JKSUJKDBSA-N
Num Hdonors
1
Drug Likeness
0.604
Num Hacceptors
5
Isomeric Smiles
C[C@H]1CC2=CC(=C(C(=C2[C@H](N1C)C)OC)C3=C(C4=C(C=CC=C4OC)C=C3C)O)OC
Canonical Smiles
CC1CC2=CC(=C(C(=C2C(N1C)C)OC)C3=C(C4=C(C=CC=C4OC)C=C3C)O)OC
Herb Alias Names
98985-59-2CHEMBL463908CHEBI:31213DTXSID00243899C123402-[(1R,3S)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-8-methoxy-3-methyl-naphthalen-1-ol2-[(1R,3S)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-8-methoxy-3-methylnaphthalen-1-olAC1L44PWCTK3I7677
Molecular Weight
421.5 g/mol
Molecular Formula
C26H31NO4
Molecular Formula
C26H31NO4
Num Rotatable Bonds
4