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
- 11861
- Core Entity Id
- 16351
- Source Entity Count
- 1
- Preferred Name
- Autumnolide
- Name En
- Pubchem Id
- 442171
- Smiles Canonical
- CC1CC2C(C(C3(C1C4C(C3O)O4)C)O)C(=C)C(=O)O2
- Molecular Formula
- C15H20O5
- Molecular Weight
- 280.3200
- Inchikey
- NWSWVIKHALGAER-KVLFNOHQSA-N
- Inchi
- InChI=1S/C15H20O5/c1-5-4-7-8(6(2)14(18)19-7)12(16)15(3)9(5)10-11(20-10)13(15)17/h5,7-13,16-17H,2,4H2,1,3H3/t5-,7-,8-,9-,10-,11-,12+,13+,15-/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1[C@@H]4[C@H]([C@@H]3O)O4)C)O)C(=C)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 0.2493
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Autumnolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Autumnolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Autumnolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
autumnolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2S,3S,7R,9R,10S,11R,13S,14R)-2,14-dihydroxy-1,9-dimethyl-4-methylidene-6,12-dioxatetracyclo[8.4.0.03,7.011,13]tetradecan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,3S,7R,9R,10S,11R,13S,14R)-2,14-dihydroxy-1,9-dimethyl-4-methylidene-6,12-dioxatetracyclo[8.4.0.03,7.011,13]tetradecan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
20505-32-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
20505-32-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9CDN
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CDN
Role
alias
Source
HERB_v2
Preferred
No
Name
C09346
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09346
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2933
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2933
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID50282854
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID50282854
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00331760
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00331760
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC249995
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC249995
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27105889
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105889
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2S,3S,7R,9R,10S,11R,13S,14R)-2,14-dihydroxy-1,9-dimethyl-4-methylidene-6,12-dioxatetracyclo[8.4.0.03,7.011,13]tetradecan-5-one20505-32-2AC1L9CDNC09346CHEBI:2933DTXCID50282854DTXSID00331760NSC249995Q27105889
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017390
Npass
NPC167739
Tcmid
2026
Pub Chem
442171
Tcmbank
TCMBANKIN006030
Etcm Ingredient
Autumnolide
Itcmdb Generated
ITX-INGREDIENT-E1555425D045
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H20O5/c1-5-4-7-8(6(2)14(18)19-7)12(16)15(3)9(5)10-11(20-10)13(15)17/h5,7-13,16-17H,2,4H2,1,3H3/t5-,7-,8-,9-,10-,11-,12+,13+,15-/m1/s1
Mol Wt
280.32
Smiles
CC1CC2C(C(C3(C1C4C(C3O)O4)C)O)C(=C)C(=O)O2
Mol Log P
0.2492999999999997
In Ch Ikey
NWSWVIKHALGAER-KVLFNOHQSA-N
Num Hdonors
2
Drug Likeness
0.378
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1[C@@H]4[C@H]([C@@H]3O)O4)C)O)C(=C)C(=O)O2
Canonical Smiles
CC1CC2C(C(C3(C1C4C(C3O)O4)C)O)C(=C)C(=O)O2
Herb Alias Names
20505-32-2NSC249995DTXSID00331760C09346(1R,2S,3S,7R,9R,10S,11R,13S,14R)-2,14-dihydroxy-1,9-dimethyl-4-methylidene-6,12-dioxatetracyclo[8.4.0.03,7.011,13]tetradecan-5-oneAC1L9CDNCHEBI:2933DTXCID50282854Q27105889
Molecular Weight
280.130
Molecular Weight
280.32 g/mol
Molecular Formula
C15H20O5
Molecular Formula
C15H20O5
Molecular Formula
C15H20O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.639
Quantitative Estimate Of Drug Likeness（Qed）
0.378