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
- 10705
- Core Entity Id
- 15060
- Source Entity Count
- 1
- Preferred Name
- Ancistrobrevin
- Name En
- Pubchem Id
- 443776
- Smiles Canonical
- CC1CC2=CC(=C(C(=C2C(N1C)C)OC)C3=C4C=C(C=C(C4=C(C=C3)OC)OC)C)OC
- Molecular Formula
- C27H33NO4
- Molecular Weight
- 435.5640
- Inchikey
- PMARDQMILVWQBL-DLBZAZTESA-N
- Inchi
- InChI=1S/C27H33NO4/c1-15-11-20-19(9-10-21(29-5)25(20)22(12-15)30-6)26-23(31-7)14-18-13-16(2)28(4)17(3)24(18)27(26)32-8/h9-12,14,16-17H,13H2,1-8H3/t16-,17+/m0/s1
- Isomeric Smiles
- C[C@H]1CC2=CC(=C(C(=C2[C@H](N1C)C)OC)C3=C4C=C(C=C(C4=C(C=C3)OC)OC)C)OC
- Cas Id
- Ob Score
- Mol Logp
- 5.7870
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ancistrobrevin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ancistrobrevin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ancistrobrevin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,3S)-7-(4,5-dimethoxy-7-methyl-1-naphthyl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,3S)-7-(4,5-dimethoxy-7-methyl-1-naphthyl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3S)-7-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,3S)-7-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9F63
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9F63
Role
alias
Source
HERB_v2
Preferred
No
Name
Ancistrobrevine A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ancistrobrevine A
Role
alias
Source
HERB_v2
Preferred
No
Name
C12342
Role
alias
Source
itcmdb_public
Preferred
No
Name
C12342
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:31212
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:31212
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27114215
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27114215
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,3S)-7-(4,5-dimethoxy-7-methyl-1-naphthyl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline(1R,3S)-7-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolineAC1L9F63Ancistrobrevine AC12342CHEBI:31212Q27114215
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015987
Npass
NPC251593
Tcmid
33058
Pub Chem
443776
Tcmbank
TCMBANKIN002930
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H33NO4/c1-15-11-20-19(9-10-21(29-5)25(20)22(12-15)30-6)26-23(31-7)14-18-13-16(2)28(4)17(3)24(18)27(26)32-8/h9-12,14,16-17H,13H2,1-8H3/t16-,17+/m0/s1
Mol Wt
435.5640000000002
Smiles
CC1CC2=CC(=C(C(=C2C(N1C)C)OC)C3=C4C=C(C=C(C4=C(C=C3)OC)OC)C)OC
Mol Log P
5.787020000000006
In Ch Ikey
PMARDQMILVWQBL-DLBZAZTESA-N
Num Hdonors
0
Drug Likeness
0.507
Num Hacceptors
5
Isomeric Smiles
C[C@H]1CC2=CC(=C(C(=C2[C@H](N1C)C)OC)C3=C4C=C(C=C(C4=C(C=C3)OC)OC)C)OC
Canonical Smiles
CC1CC2=CC(=C(C(=C2C(N1C)C)OC)C3=C4C=C(C=C(C4=C(C=C3)OC)OC)C)OC
Herb Alias Names
Ancistrobrevine AC12342(1R,3S)-7-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline(1R,3S)-7-(4,5-dimethoxy-7-methyl-1-naphthyl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolineAC1L9F63CHEBI:31212Q27114215
Molecular Formula
C27H33NO4
Molecular Formula
C27H33NO4
Num Rotatable Bonds
5