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
- 2606
- Core Entity Id
- 6085
- Source Entity Count
- 1
- Preferred Name
- (2r,3s)-pterosin c
- Name En
- Pubchem Id
- 46850077
- Smiles Canonical
- CC1C(C2=CC(=C(C(=C2C1=O)C)CCO)C)O
- Molecular Formula
- C14H18O3
- Molecular Weight
- 234.2950
- Inchikey
- QQPCNRKHGFIVLH-RNCFNFMXSA-N
- Inchi
- InChI=1S/C14H18O3/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,15-16H,4-5H2,1-3H3/t9-,13+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.7040
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R,3S)- Pterosin C
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R,3S)- Pterosin C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R,3S)- pterosin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r,3s)-pterosin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r,3s)-pterosin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R,3S)-pterosin C
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040734530
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734530
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3526266
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3526266
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13242310
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13242310
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3S)- Pterosin CAKOS040734530CHEMBL3526266SCHEMBL13242310
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006500
Npass
NPC135654
Tcmid
4176841784
Sym Map
SMIT19770
Pub Chem
46850077
Tcmbank
TCMBANKIN021136
Itcmdb Generated
ITX-INGREDIENT-F83F6E76CA21
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H18O3/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,15-16H,4-5H2,1-3H3/t9-,13+/m1/s1
Mol Wt
234.295
Smiles
CC1C(C2=CC(=C(C(=C2C1=O)C)CCO)C)O
Mol Log P
1.70404
Version
v2
In Ch Ikey
QQPCNRKHGFIVLH-RNCFNFMXSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.819
Num Hacceptors
3
Isomeric Smiles
C[C@@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO)C)O
Canonical Smiles
CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCO)C)O
Herb Alias Names
CHEMBL3526266SCHEMBL13242310AKOS040734530
Molecular Formula
C14H18O3
Molecular Formula
C14H18O3
Num Rotatable Bonds
2