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
- 9619
- Core Entity Id
- 13860
- Source Entity Count
- 1
- Preferred Name
- Aculeatin
- Name En
- Pubchem Id
- 5316354
- Smiles Canonical
- CC1(C(O1)CC2=C(C=C3C(=C2OC)C=CC(=O)O3)OC)C
- Molecular Formula
- C16H18O5
- Molecular Weight
- 290.3150
- Inchikey
- DZSSBQWTSOMKDI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H18O5/c1-16(2)13(21-16)7-10-11(18-3)8-12-9(15(10)19-4)5-6-14(17)20-12/h5-6,8,13H,7H2,1-4H3
- Isomeric Smiles
- CC1(C(O1)CC2=C(C=C3C(=C2OC)C=CC(=O)O3)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 2.5301
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aculeatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aculeatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aculeatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
aculeatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
523-51-3
Role
alias
Source
HERB_v2
Preferred
No
Name
523-51-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
77636-05-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
77636-05-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763022
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763022
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
523-51-377636-05-6AKOS040763022
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014645
Npass
NPC108042
Tcmid
588
Pub Chem
5316354
Tcmbank
TCMBANKIN033947
Etcm Ingredient
Aculeatin
Itcmdb Generated
ITX-INGREDIENT-87A6CF9D92D2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H18O5/c1-16(2)13(21-16)7-10-11(18-3)8-12-9(15(10)19-4)5-6-14(17)20-12/h5-6,8,13H,7H2,1-4H3
Mol Wt
290.3150000000001
Smiles
CC1(C(O1)CC2=C(C=C3C(=C2OC)C=CC(=O)O3)OC)C
Mol Log P
2.5301
In Ch Ikey
DZSSBQWTSOMKDI-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.639
Num Hacceptors
5
Isomeric Smiles
CC1(C(O1)CC2=C(C=C3C(=C2OC)C=CC(=O)O3)OC)C
Canonical Smiles
CC1(C(O1)CC2=C(C=C3C(=C2OC)C=CC(=O)O3)OC)C
Herb Alias Names
77636-05-6523-51-3AKOS040763022
Molecular Weight
290.120
Molecular Weight
290.31 g/mol
Molecular Formula
C16H18O5
Molecular Formula
C16H18O5
Molecular Formula
C16H18O5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.688
Quantitative Estimate Of Drug Likeness（Qed）
0.639