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
- 12207
- Core Entity Id
- 16736
- Source Entity Count
- 1
- Preferred Name
- Benzoylpterosin b
- Name En
- Pubchem Id
- 135032
- Smiles Canonical
- CC1CC2=CC(=C(C(=C2C1=O)C)CCOC(=O)C3=CC=CC=C3)C
- Molecular Formula
- C21H22O3
- Molecular Weight
- 322.4040
- Inchikey
- CSWMHQNMZCCFDG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H22O3/c1-13-11-17-12-14(2)20(22)19(17)15(3)18(13)9-10-24-21(23)16-7-5-4-6-8-16/h4-8,11,14H,9-10,12H2,1-3H3
- Isomeric Smiles
- CC1CC2=C(C1=O)C(=C(C(=C2)C)CCOC(=O)C3=CC=CC=C3)C
- Cas Id
- Ob Score
- Mol Logp
- 4.0778
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzoylpterosin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Benzoylpterosin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzoylpterosin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
benzoylpterosin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-6-(2-(Benzoyloxy)ethyl)-2,3-dihydro-2,5,7-trimethyl-1H-inden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-6-(2-(Benzoyloxy)ethyl)-2,3-dihydro-2,5,7-trimethyl-1H-inden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Inden-1-one, 6-(2-(benzoyloxy)ethyl)-2,3-dihydro-2,5,7-trimethyl-, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Inden-1-one, 6-(2-(benzoyloxy)ethyl)-2,3-dihydro-2,5,7-trimethyl-, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2,4,6-Trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)ethyl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2,4,6-Trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)ethyl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
39815-61-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
39815-61-7
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60960378
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60960378
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pterosin B benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pterosin B benzoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-6-(2-(Benzoyloxy)ethyl)-2,3-dihydro-2,5,7-trimethyl-1H-inden-1-one1H-Inden-1-one, 6-(2-(benzoyloxy)ethyl)-2,3-dihydro-2,5,7-trimethyl-, (-)-2-(2,4,6-Trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)ethyl benzoate39815-61-7DTXSID60960378Pterosin B benzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017829
Npass
NPC322883
Tcmid
2267
Pub Chem
135032
Tcmbank
TCMBANKIN024571
Etcm Ingredient
Benzoylpterosin B
Itcmdb Generated
ITX-INGREDIENT-4229203E7274
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H22O3/c1-13-11-17-12-14(2)20(22)19(17)15(3)18(13)9-10-24-21(23)16-7-5-4-6-8-16/h4-8,11,14H,9-10,12H2,1-3H3
Mol Wt
322.404
Smiles
CC1CC2=CC(=C(C(=C2C1=O)C)CCOC(=O)C3=CC=CC=C3)C
Mol Log P
4.077840000000004
In Ch Ikey
CSWMHQNMZCCFDG-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.797
Num Hacceptors
3
Isomeric Smiles
CC1CC2=C(C1=O)C(=C(C(=C2)C)CCOC(=O)C3=CC=CC=C3)C
Canonical Smiles
CC1CC2=C(C1=O)C(=C(C(=C2)C)CCOC(=O)C3=CC=CC=C3)C
Herb Alias Names
39815-61-7Pterosin B benzoateDTXSID609603781H-Inden-1-one, 6-(2-(benzoyloxy)ethyl)-2,3-dihydro-2,5,7-trimethyl-, (-)-(-)-6-(2-(Benzoyloxy)ethyl)-2,3-dihydro-2,5,7-trimethyl-1H-inden-1-one2-(2,4,6-Trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)ethyl benzoate
Molecular Weight
322.160
Molecular Formula
C21H22O3
Molecular Formula
C21H22O3
Molecular Formula
C21H22O3
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.371
Quantitative Estimate Of Drug Likeness（Qed）
0.797