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
- 9697
- Core Entity Id
- 13946
- Source Entity Count
- 1
- Preferred Name
- Adonilide
- Name En
- Pubchem Id
- 5316508
- Smiles Canonical
- CC12CCC(CC1=CCC3C2CCC45C36CCC4C(O6)(OC5=O)C)O
- Molecular Formula
- C21H28O4
- Molecular Weight
- 344.4510
- Inchikey
- NASKFPKLPIQGLM-LQTRBNEDSA-N
- Inchi
- InChI=1S/C21H28O4/c1-18-8-5-13(22)11-12(18)3-4-15-14(18)6-9-20-16-7-10-21(15,20)25-19(16,2)24-17(20)23/h3,13-16,22H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?,20?,21?/m0/s1
- Isomeric Smiles
- CC12CC[C@@H](CC1=CCC3C2CCC45C36CCC4C(O6)(OC5=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.3322
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Adonilide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Adonilide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Adonilide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
adonilide
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014729
Npass
NPC216195
Tcmid
644
Pub Chem
5316508
Tcmbank
TCMBANKIN031397
Etcm Ingredient
Adonilide
Itcmdb Generated
ITX-INGREDIENT-46539D59AB61
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H28O4/c1-18-8-5-13(22)11-12(18)3-4-15-14(18)6-9-20-16-7-10-21(15,20)25-19(16,2)24-17(20)23/h3,13-16,22H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?,20?,21?/m0/s1
Mol Wt
344.4510000000001
Smiles
CC12CCC(CC1=CCC3C2CCC45C36CCC4C(O6)(OC5=O)C)O
Mol Log P
3.332200000000002
In Ch Ikey
NASKFPKLPIQGLM-LQTRBNEDSA-N
Num Hdonors
1
Drug Likeness
0.541
Num Hacceptors
4
Isomeric Smiles
CC12CC[C@@H](CC1=CCC3C2CCC45C36CCC4C(O6)(OC5=O)C)O
Canonical Smiles
CC12CCC(CC1=CCC3C2CCC45C36CCC4C(O6)(OC5=O)C)O
Molecular Weight
344.200
Molecular Formula
C21H28O4
Molecular Formula
C21H28O4
Molecular Formula
C21H28O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.879
Quantitative Estimate Of Drug Likeness（Qed）
0.541