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
- 36642
- Core Entity Id
- 43923
- Source Entity Count
- 1
- Preferred Name
- Waitziacuminone
- Name En
- Pubchem Id
- 101244629
- Smiles Canonical
- CC(=O)CCC1C2C1(CCC3C2C3(C)C)C
- Molecular Formula
- C15H24O
- Molecular Weight
- 220.3560
- Inchikey
- HQLUKVNYXYVGFV-NTASLKFISA-N
- Inchi
- InChI=1S/C15H24O/c1-9(16)5-6-11-13-12-10(14(12,2)3)7-8-15(11,13)4/h10-13H,5-8H2,1-4H3/t10-,11-,12-,13+,15+/m1/s1
- Isomeric Smiles
- CC(=O)CC[C@@H]1[C@@H]2[C@]1(CC[C@@H]3[C@H]2C3(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.6739
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Waitziacuminone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Waitziacuminone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Waitziacuminone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Waitziacuminone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
园叶苔
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN YE TAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
园叶苔YUAN YE TAI
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048185
Npass
NPC290436
Tcmid
22610
Pub Chem
101244629
Tcmbank
TCMBANKIN041029
Etcm Ingredient
Waitziacuminone
Itcmdb Generated
ITX-INGREDIENT-78245E8D2831
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H24O/c1-9(16)5-6-11-13-12-10(14(12,2)3)7-8-15(11,13)4/h10-13H,5-8H2,1-4H3/t10-,11-,12-,13+,15+/m1/s1
Mol Wt
220.356
Mol Log P
3.673900000000002
In Ch Ikey
HQLUKVNYXYVGFV-NTASLKFISA-N
Tcm Name
园叶苔
Tcm Name2
YUAN YE TAI
Mol2 Path
/TCM_database/2007_3d_all/22626.mol2
Reference
3375
Num Hdonors
0
Drug Likeness
0.709
Num Hacceptors
1
Isomeric Smiles
CC(=O)CC[C@@H]1[C@@H]2[C@]1(CC[C@@H]3[C@H]2C3(C)C)C
Canonical Smiles
CC(=O)CCC1C2C1(CCC3C2C3(C)C)C
Molecular Weight
220.180
Molecular Weight
220.35 g/mol
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.562
Quantitative Estimate Of Drug Likeness（Qed）
0.709