Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12731
- Core Entity Id
- 17322
- Source Entity Count
- 1
- Preferred Name
- Biopterin
- Name En
- Pubchem Id
- 135449517
- Smiles Canonical
- CC(C(C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O
- Molecular Formula
- C9H11N5O3
- Molecular Weight
- 237.2190
- Inchikey
- LHQIJBMDNUYRAM-AWFVSMACSA-N
- Inchi
- InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m1/s1
- Isomeric Smiles
- C[C@H]([C@H](C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O
- Cas Id
- 13039-82-2
- Ob Score
- Mol Logp
- -1.2905
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Biopterin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Biopterin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
biopterin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(S,R)-biopterin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S,R)-biopterin
Role
alias
Source
HERB_v2
Preferred
No
Name
13039-62-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
13039-62-8
Role
alias
Source
HERB_v2
Preferred
No
Name
2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-1H-pteridin-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-1H-pteridin-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-3H-pteridin-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-3H-pteridin-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-4(1H)-Pteridinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-4(1H)-Pteridinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Biopterin
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Biopterin
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-erythro-Biopterin
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-erythro-Biopterin
Role
alias
Source
HERB_v2
Preferred
No
Name
Pterin H B2
Role
alias
Source
HERB_v2
Preferred
No
Name
Pterin H B2
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(S,R)-biopterin13039-62-82-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-1H-pteridin-4-one2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-3H-pteridin-4-one2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-4(1H)-PteridinoneD-BiopterinD-erythro-BiopterinPterin H B2
Cross References
Trusted external identifiers retained for this final record.
Cas
13039-82-2
Herb
HBIN018532
Tcmid
2393
Tcm Id
245066201
Pub Chem
135449517
Tcmbank
TCMBANKIN006280
Drug Bank
DB03886
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m1/s1
Mol Wt
237.219
Cas Id
13039-82-2
Smiles
CC(C(C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O
Mol Log P
-1.2905
In Ch Ikey
LHQIJBMDNUYRAM-AWFVSMACSA-N
Num Hdonors
4
Drug Likeness
0.509
Num Hacceptors
7
Isomeric Smiles
C[C@H]([C@H](C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O
Canonical Smiles
CC(C(C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O
Herb Alias Names
D-BiopterinD-erythro-Biopterin13039-62-8Pterin H B22-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-1H-pteridin-4-one2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-3H-pteridin-4-one2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-4(1H)-Pteridinoned-erythrobiopterin(S,R)-biopterin
Molecular Weight
237.22
Molecular Formula
C9H11N5O3
Molecular Formula
C9H11N5O3
Num Rotatable Bonds
2