Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19423
- Core Entity Id
- 24771
- Source Entity Count
- 1
- Preferred Name
- Friedelan-1,3-dion-24-al
- Name En
- Pubchem Id
- 71567453
- Smiles Canonical
- CC1C(=O)CCC2C1(CCC3C2(CC(=O)C4(C3(CCC5(C4CC(CC5)(C)C)C=O)C)C)C)C
- Molecular Formula
- C30H46O3
- Molecular Weight
- 454.6950
- Inchikey
- LNFLXDGNAASGMK-SPLGWJRYSA-N
- Inchi
- InChI=1S/C30H46O3/c1-19-20(32)8-9-21-26(19,4)11-10-22-27(21,5)17-24(33)29(7)23-16-25(2,3)12-14-30(23,18-31)15-13-28(22,29)6/h18-19,21-23H,8-17H2,1-7H3/t19-,21+,22-,23-,26+,27-,28+,29+,30+/m0/s1
- Isomeric Smiles
- C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC(=O)[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C=O)C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.8150
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Friedelan-1,3-Dion-24-Al
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Friedelan-1,3-Dion-24-Al
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Friedelan-1,3-dion-24-al
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Friedelan-1,3-dion-24-al
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Friedelan-1,3-dion-24-al
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
friedelan-1,3-dion-24-al
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026753
Tcmid
7945
Sym Map
SMIT23984
Pub Chem
71567453
Tcmbank
TCMBANKIN041631
Etcm Ingredient
Friedelan-1,3-dion-24-al
Itcmdb Generated
ITX-INGREDIENT-C855E7789C05ITX-INGREDIENT-D307C3064B7A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H46O3/c1-19-20(32)8-9-21-26(19,4)11-10-22-27(21,5)17-24(33)29(7)23-16-25(2,3)12-14-30(23,18-31)15-13-28(22,29)6/h18-19,21-23H,8-17H2,1-7H3/t19-,21+,22-,23-,26+,27-,28+,29+,30+/m0/s1
Mol Wt
454.6950000000003
Smiles
CC1C(=O)CCC2C1(CCC3C2(CC(=O)C4(C3(CCC5(C4CC(CC5)(C)C)C=O)C)C)C)C
Mol Log P
6.815000000000008
Version
v2
In Ch Ikey
LNFLXDGNAASGMK-SPLGWJRYSA-N
Suppress
0
Mol2 Path
/TCM_database/2003_3d_all/3139.mol2
Reference
6
Num Hdonors
0
Drug Likeness
0.409
Num Hacceptors
3
Isomeric Smiles
C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC(=O)[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C=O)C)C)C)C
Canonical Smiles
CC1C(=O)CCC2C1(CCC3C2(CC(=O)C4(C3(CCC5(C4CC(CC5)(C)C)C=O)C)C)C)C
Molecular Weight
454.340
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.090
Quantitative Estimate Of Drug Likeness（Qed）
0.323