Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31012
- Core Entity Id
- 37654
- Source Entity Count
- 1
- Preferred Name
- Pterosin o
- Name En
- Pubchem Id
- 135255
- Smiles Canonical
- CC1CC2=C(C1=O)C(=C(C(=C2)C)CCOC)C
- Molecular Formula
- C15H20O2
- Molecular Weight
- 232.3230
- Inchikey
- YGMHYALYIOLFQS-SNVBAGLBSA-N
- Inchi
- InChI=1S/C15H20O2/c1-9-7-12-8-10(2)15(16)14(12)11(3)13(9)5-6-17-4/h7,10H,5-6,8H2,1-4H3/t10-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC2=C(C1=O)C(=C(C(=C2)C)CCOC)C
- Cas Id
- 54854-89-6
- Ob Score
- 27.7740
- Mol Logp
- 2.8672
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pterosin O
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pterosin O
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pterosin O
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pterosin o
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pterosin o
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R)-2,3-DIHYDRO-6-(2-METHOXYETHYL)-2,5,7-TRIMETHYL-1H-INDEN-1-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2,3-DIHYDRO-6-(2-METHOXYETHYL)-2,5,7-TRIMETHYL-1H-INDEN-1-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-6-(2-methoxyethyl)-2,5,7-trimethyl-1-indanone
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-6-(2-methoxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-6-(2-methoxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-6-(2-methoxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-6-(2-methoxyethyl)-2,5,7-trimethyl-indan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-2,3-Dihydro-6-(2-methoxyethyl)-2,5,7-trimethyl-1H-inden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-2,3-Dihydro-6-(2-methoxyethyl)-2,5,7-trimethyl-1H-inden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-2,3-Dihydro-6-(2-methoxyethyl)-2,5,7-trimethyl-1H-inden-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Inden-1-one, 2,3-dihydro-6-(2-methoxyethyl)-2,5,7-trimethyl-, (2R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Inden-1-one, 2,3-dihydro-6-(2-methoxyethyl)-2,5,7-trimethyl-, (2R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Inden-1-one, 2,3-dihydro-6-(2-methoxyethyl)-2,5,7-trimethyl-, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Inden-1-one, 2,3-dihydro-6-(2-methoxyethyl)-2,5,7-trimethyl-, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Inden-1-one, 2,3-dihydro-6-(2-methoxyethyl)-2,5,7-trimethyl-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
54854-89-6
Role
alias
Source
TCMBank
Preferred
No
Name
54854-89-6
Role
alias
Source
HERB_v2
Preferred
No
Name
54854-89-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(2-methoxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(2-methoxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L363E
Role
alias
Source
TCMBank
Preferred
No
Name
S69J4J52L5
Role
alias
Source
itcmdb_public
Preferred
No
Name
S69J4J52L5
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-S69J4J52L5
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-S69J4J52L5
Role
alias
Source
itcmdb_public
Preferred
No
Name
pterosin o
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R)-2,3-DIHYDRO-6-(2-METHOXYETHYL)-2,5,7-TRIMETHYL-1H-INDEN-1-ONE(2R)-6-(2-methoxyethyl)-2,5,7-trimethyl-1-indanone(2R)-6-(2-methoxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one(2R)-6-(2-methoxyethyl)-2,5,7-trimethyl-indan-1-one(R)-2,3-Dihydro-6-(2-methoxyethyl)-2,5,7-trimethyl-1H-inden-1-one1H-Inden-1-one, 2,3-dihydro-6-(2-methoxyethyl)-2,5,7-trimethyl-, (2R)-1H-Inden-1-one, 2,3-dihydro-6-(2-methoxyethyl)-2,5,7-trimethyl-, (R)-54854-89-66-(2-methoxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-oneAC1L363ES69J4J52L5UNII-S69J4J52L5
Cross References
Trusted external identifiers retained for this final record.
Cas
54854-89-6
Herb
HBIN041204
Npass
NPC297344
Tcmid
18136
Tcmsp
MOL006351
Sym Map
SMIT07992SMIT17365
Pub Chem
13525553462368
Tcmbank
TCMBANKIN037512
Etcm Ingredient
Pterosin O
Itcmdb Generated
ITX-INGREDIENT-EBE77F005BFD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H20O2/c1-9-7-12-8-10(2)15(16)14(12)11(3)13(9)5-6-17-4/h7,10H,5-6,8H2,1-4H3/t10-/m1/s1
Mol Wt
232.323
Cas Id
54854-89-6
Smiles
CC1CC2=C(C1=O)C(=C(C(=C2)C)CCOC)C
Mol Log P
2.867240000000002
Version
v1,v2
In Ch Ikey
YGMHYALYIOLFQS-SNVBAGLBSA-N
Ob Score
27.77427.774127.77410033
Suppress
1
Mol2 Path
/TCM_database/2007_3d_all/18150.mol2
Reference
1521, 2732, 3563
Num Hdonors
0
Drug Likeness
0.801
Num Hacceptors
2
Isomeric Smiles
C[C@@H]1CC2=C(C1=O)C(=C(C(=C2)C)CCOC)C
Molecule Weight
232.35
Canonical Smiles
CC1CC2=C(C1=O)C(=C(C(=C2)C)CCOC)C
Herb Alias Names
54854-89-6S69J4J52L5(R)-2,3-Dihydro-6-(2-methoxyethyl)-2,5,7-trimethyl-1H-inden-1-one(2R)-6-(2-methoxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one1H-Inden-1-one, 2,3-dihydro-6-(2-methoxyethyl)-2,5,7-trimethyl-, (R)-1H-Inden-1-one, 2,3-dihydro-6-(2-methoxyethyl)-2,5,7-trimethyl-, (2R)-(2R)-2,3-DIHYDRO-6-(2-METHOXYETHYL)-2,5,7-TRIMETHYL-1H-INDEN-1-ONEUNII-S69J4J52L56-(2-methoxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one
Molecular Weight
232.150
Molecular Weight
232.32
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Num Rotatable Bonds
3
Link Ingredient Id
7992.0
Fda Maximum Daily Dose (Fdamdd)
0.220
Quantitative Estimate Of Drug Likeness（Qed）
0.801