Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39477
- Core Entity Id
- 73965
- Source Entity Count
- 1
- Preferred Name
- 1-friedelen-3-one
- Name En
- Pubchem Id
- 11384730
- Smiles Canonical
- CC1C(=O)C=CC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C
- Molecular Formula
- C30H48O
- Molecular Weight
- 424.7130
- Inchikey
- MBWGRAHRCWMYAX-SVRPQWSVSA-N
- Inchi
- InChI=1S/C30H48O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h9-10,20,22-24H,11-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1
- Isomeric Smiles
- C[C@H]1C(=O)C=C[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.2330
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3820
- Polar Surface Area
- 17.0000
- Molecular Volume
- 342.0000
- Alogp
- 7.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Friedelen-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-friedelen-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-friedelen-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-friedelen-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-friedelen 3-one
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL464648
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL464648
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1766055
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1766055
Role
alias
Source
itcmdb_public
Preferred
No
Name
fridel-1-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
fridel-1-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-friedelen 3-oneCHEMBL464648SCHEMBL1766055fridel-1-en-3-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002547
Npass
NPC225467
Tcmid
309797952
Pub Chem
11384730
Tcmbank
TCMBANKIN046063
Etcm Ingredient
1-Friedelen-3-one
Itcmdb Generated
ITX-INGREDIENT-23A75CC5F9A6
Attributes
Merged source attributes and domain-specific metadata.
Alog P
7
In Ch I
InChI=1S/C30H48O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h9-10,20,22-24H,11-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1
Mol Wt
424.7130000000002
Smiles
CC1C(=O)C=CC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C
37 Flag
37
C Count
30
Mol Log P
8.233000000000008
N Count
0
O Count
1
P Count
0
S Count
0
In Ch Ikey
MBWGRAHRCWMYAX-SVRPQWSVSA-N
Mol2 Path
/TCM_database/2007_3d_all/07953.mol2
Reference
6
Num Hdonors
0
Num H Donors
0
Drug Likeness
0.382
Num Hacceptors
1
Isomeric Smiles
C[C@H]1C(=O)C=C[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C
Num H Acceptors
1
Canonical Smiles
CC1C(=O)C=CC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C
Herb Alias Names
fridel-1-en-3-oneCHEMBL464648SCHEMBL1766055
Molecular Weight
424.370
Molecular Volume
342
Molecular Weight
425
Molecular Formula
C30H48O
Molecular Formula
C30H48O
Molecular Formula
C30H48O
Num Rotatable Bonds
0
Num Rotatable Bonds
0
Molecular Polar Surface Area
17
Fda Maximum Daily Dose (Fdamdd)
0.869
Quantitative Estimate Of Drug Likeness（Qed）
0.382