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
- 31019
- Core Entity Id
- 37662
- Source Entity Count
- 1
- Preferred Name
- Pterosin v
- Name En
- Pubchem Id
- 134443
- Smiles Canonical
- CC1=CC2=C(C(=C1CCOC)C)C(=O)C(C2)(C)CO
- Molecular Formula
- C16H22O3
- Molecular Weight
- 262.3490
- Inchikey
- IUNGVJZJUWPALI-INIZCTEOSA-N
- Inchi
- InChI=1S/C16H22O3/c1-10-7-12-8-16(3,9-17)15(18)14(12)11(2)13(10)5-6-19-4/h7,17H,5-6,8-9H2,1-4H3/t16-/m0/s1
- Isomeric Smiles
- CC1=CC2=C(C(=C1CCOC)C)C(=O)[C@](C2)(C)CO
- Cas Id
- Ob Score
- Mol Logp
- 2.2297
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.9050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pterosin v
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pterosin v
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pterosin v
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(S)-2,3-Dihydro-2-(hydroxymethyl)-6-(2-methoxyethyl)-2,5,7-trimethyl-1H-inden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2,3-Dihydro-2-(hydroxymethyl)-6-(2-methoxyethyl)-2,5,7-trimethyl-1H-inden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Inden-1-one, 2,3-dihydro-2-(hydroxymethyl)-6-(2-methoxyethyl)-2,5,7-trimethyl-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Inden-1-one, 2,3-dihydro-2-(hydroxymethyl)-6-(2-methoxyethyl)-2,5,7-trimethyl-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(Hydroxymethyl)-6-(2-methoxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(Hydroxymethyl)-6-(2-methoxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
56670-45-2
Role
alias
Source
HERB_v2
Preferred
No
Name
56670-45-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30972120
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30972120
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(S)-2,3-Dihydro-2-(hydroxymethyl)-6-(2-methoxyethyl)-2,5,7-trimethyl-1H-inden-1-one1H-Inden-1-one, 2,3-dihydro-2-(hydroxymethyl)-6-(2-methoxyethyl)-2,5,7-trimethyl-, (S)-2-(Hydroxymethyl)-6-(2-methoxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one56670-45-2DTXSID30972120
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041211
Npass
NPC92970
Tcmid
18143
Pub Chem
134443
Tcmbank
TCMBANKIN046614
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H22O3/c1-10-7-12-8-16(3,9-17)15(18)14(12)11(2)13(10)5-6-19-4/h7,17H,5-6,8-9H2,1-4H3/t16-/m0/s1
Mol Wt
262.3489999999999
Smiles
CC1=CC2=C(C(=C1CCOC)C)C(=O)C(C2)(C)CO
Mol Log P
2.229740000000001
In Ch Ikey
IUNGVJZJUWPALI-INIZCTEOSA-N
Mol2 Path
/TCM_database/2007_3d_all/18157.mol2
Reference
2929, 2931
Num Hdonors
1
Drug Likeness
0.905
Num Hacceptors
3
Isomeric Smiles
CC1=CC2=C(C(=C1CCOC)C)C(=O)[C@](C2)(C)CO
Canonical Smiles
CC1=CC2=C(C(=C1CCOC)C)C(=O)C(C2)(C)CO
Herb Alias Names
56670-45-2(S)-2,3-Dihydro-2-(hydroxymethyl)-6-(2-methoxyethyl)-2,5,7-trimethyl-1H-inden-1-oneDTXSID309721201H-Inden-1-one, 2,3-dihydro-2-(hydroxymethyl)-6-(2-methoxyethyl)-2,5,7-trimethyl-, (S)-2-(Hydroxymethyl)-6-(2-methoxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one
Molecular Weight
262.34 g/mol
Molecular Formula
C16H22O3
Molecular Formula
C16H22O3
Num Rotatable Bonds
4