Relationship Network
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Herb: 12Ingredient: 1Reference: 1Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21495
- Core Entity Id
- 27077
- Source Entity Count
- 1
- Preferred Name
- (r)-norcoclaurine
- Name En
- Pubchem Id
- 440988
- Smiles Canonical
- C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O
- Molecular Formula
- C16H17NO3
- Molecular Weight
- 271.3160
- Inchikey
- WZRCQWQRFZITDX-CQSZACIVSA-N
- Inchi
- InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/t14-/m1/s1
- Isomeric Smiles
- C1CN[C@@H](C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O
- Cas Id
- 106032-53-5
- Ob Score
- 82.5430
- Mol Logp
- 2.2329
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6320
- Polar Surface Area
- 72.7000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(R)-Norcoclaurine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(R)-Norcoclaurine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(R)-Norcoclaurine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(r)-norcoclaurine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(r)-norcoclaurine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Higenamine; (r)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Higenamine; (r)-form
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
higenamine; (r)-form
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Demethylcoclaurine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Demethylcoclaurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Demethylcoclaurine
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-HIGENAMINE
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-HIGENAMINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R)-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R)-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-(+)-Higenamine
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(+)-Higenamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
106032-53-5
Role
alias
Source
HERB_v2
Preferred
No
Name
106032-53-5
Role
alias
Source
TCMBank
Preferred
No
Name
106032-53-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Dihydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
Role
alias
Source
TCMBank
Preferred
No
Name
6016M93W29
Role
alias
Source
itcmdb_public
Preferred
No
Name
6016M93W29
Role
alias
Source
HERB_v2
Preferred
No
Name
C06347
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:27751
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:27751
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:27751
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL501778
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL501778
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-6016M93W29
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-6016M93W29
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Higenamine; (r)-form(+)-Demethylcoclaurine(+)-HIGENAMINE(1R)-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol(1R)-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol(R)-(+)-Higenamine106032-53-56,7-Dihydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline6016M93W29C06347CHEBI:27751CHEMBL501778UNII-6016M93W29
Cross References
Trusted external identifiers retained for this final record.
Cas
106032-53-5
Herb
HBIN029383HBIN042347
Npass
NPC170170
Tcmsp
MOL002419
Sym Map
SMIT04661
Tcm Id
3722
Pub Chem
440988
Tcmbank
TCMBANKIN018348TCMBANKIN031670
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/t14-/m1/s1
Mol Wt
271.316
Cas Id
106032-53-5
Smiles
C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O
Mol Log P
2.2329
Version
v1,v2
In Ch Ikey
WZRCQWQRFZITDX-CQSZACIVSA-N
Ob Score
82.5429526582.54295382.543
Suppress
0
Num Hdonors
4
Drug Likeness
0.632
Num Hacceptors
4
Isomeric Smiles
C1CN[C@@H](C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O
Molecule Weight
271.34
Canonical Smiles
C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O
Molecular Weight
271.31
Molecular Formula
C16H17NO3
Molecular Formula
C16H17NO3
Num Rotatable Bonds
2