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
- 31013
- Core Entity Id
- 37655
- Source Entity Count
- 1
- Preferred Name
- Pterosin p
- Name En
- Pubchem Id
- 151323
- Smiles Canonical
- CC1CC2=CC(=C(C(=C2C1=O)C)CCO)CO
- Molecular Formula
- C14H18O3
- Molecular Weight
- 234.2950
- Inchikey
- QDZJDGJEGHSXFF-QMMMGPOBSA-N
- Inchi
- InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)12(3-4-15)9(2)13(10)14(8)17/h6,8,15-16H,3-5,7H2,1-2H3/t8-/m0/s1
- Isomeric Smiles
- C[C@H]1CC2=CC(=C(C(=C2C1=O)C)CCO)CO
- Cas Id
- Ob Score
- Mol Logp
- 1.3970
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pterosin P
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pterosin p
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pterosin p
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pterosin p
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-Pterosin P
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-Pterosin P
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2,3-Dihydro-6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-1H-inden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2,3-dihydro-6-(2-hydroxyethyl)-5-hydroxymethyl-2,7-dimethyl-1h-inden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-6-(2-Hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-2,3-dihydro-1H-inden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-6-(2-Hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-2,3-dihydro-1H-inden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Inden-1-one, 2,3-dihydro-6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Inden-1-one, 2,3-dihydro-6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
56374-22-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
56374-22-2
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-290246
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-290246
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80204928
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80204928
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pterosin P, (2S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pterosin P, (2S)-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-Pterosin P(S)-2,3-Dihydro-6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-1H-inden-1-one(S)-2,3-dihydro-6-(2-hydroxyethyl)-5-hydroxymethyl-2,7-dimethyl-1h-inden-1-one(S)-6-(2-Hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-2,3-dihydro-1H-inden-1-one1H-Inden-1-one, 2,3-dihydro-6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-, (S)-56374-22-2DB-290246DTXSID80204928Pterosin P, (2S)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041205
Npass
NPC19211
Tcmid
18137
Pub Chem
151323
Tcmbank
TCMBANKIN038390
Etcm Ingredient
Pterosin P
Itcmdb Generated
ITX-INGREDIENT-9D36BE120C21
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)12(3-4-15)9(2)13(10)14(8)17/h6,8,15-16H,3-5,7H2,1-2H3/t8-/m0/s1
Mol Wt
234.2949999999999
Smiles
CC1CC2=CC(=C(C(=C2C1=O)C)CCO)CO
Mol Log P
1.39702
In Ch Ikey
QDZJDGJEGHSXFF-QMMMGPOBSA-N
Mol2 Path
/TCM_database/2007_3d_all/18151.mol2
Reference
3559
Num Hdonors
2
Drug Likeness
0.831
Num Hacceptors
3
Isomeric Smiles
C[C@H]1CC2=CC(=C(C(=C2C1=O)C)CCO)CO
Canonical Smiles
CC1CC2=CC(=C(C(=C2C1=O)C)CCO)CO
Herb Alias Names
56374-22-2Pterosin P, (2S)-(S)-6-(2-Hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-2,3-dihydro-1H-inden-1-one(2S)-Pterosin P(S)-2,3-Dihydro-6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-1H-inden-1-oneDTXSID802049281H-Inden-1-one, 2,3-dihydro-6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-, (S)-DB-290246(S)-2,3-dihydro-6-(2-hydroxyethyl)-5-hydroxymethyl-2,7-dimethyl-1h-inden-1-one
Molecular Weight
234.130
Molecular Weight
234.29 g/mol
Molecular Formula
C14H18O3
Molecular Formula
C14H18O3
Molecular Formula
C14H18O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.434
Quantitative Estimate Of Drug Likeness（Qed）
0.780