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
- 8744
- Core Entity Id
- 12887
- Source Entity Count
- 1
- Preferred Name
- 8alpha-acetoxyarglabin
- Name En
- Pubchem Id
- 14466131
- Smiles Canonical
- CC1=CCC23C1C4C(C(CC2(O3)C)OC(=O)C)C(=C)C(=O)O4
- Molecular Formula
- C17H20O5
- Molecular Weight
- 304.3420
- Inchikey
- CWDIWDKHXGYAMS-URCHBCGGSA-N
- Inchi
- InChI=1S/C17H20O5/c1-8-5-6-17-13(8)14-12(9(2)15(19)21-14)11(20-10(3)18)7-16(17,4)22-17/h5,11-14H,2,6-7H2,1,3-4H3/t11-,12+,13+,14-,16-,17+/m0/s1
- Isomeric Smiles
- CC1=CC[C@@]23[C@H]1[C@@H]4[C@@H]([C@H](C[C@@]2(O3)C)OC(=O)C)C(=C)C(=O)O4
- Cas Id
- Ob Score
- Mol Logp
- 1.9135
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-alpha-Acetoxyarglabin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8alpha-acetoxyarglabin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8alpha-acetoxyarglabin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
126829-70-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
126829-70-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761274
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761274
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,3S,5S,6R,10S,11R)-3,12-dimethyl-7-methylidene-8-oxo-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-5-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,3S,5S,6R,10S,11R)-3,12-dimethyl-7-methylidene-8-oxo-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-5-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
8-alpha-Acetoxyarglabin126829-70-7AKOS040761274[(1R,3S,5S,6R,10S,11R)-3,12-dimethyl-7-methylidene-8-oxo-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-5-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013618
Tcmid
124
Pub Chem
14466131
Etcm Ingredient
8-alpha-Acetoxyarglabin
Itcmdb Generated
ITX-INGREDIENT-2FA8C207595D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H20O5/c1-8-5-6-17-13(8)14-12(9(2)15(19)21-14)11(20-10(3)18)7-16(17,4)22-17/h5,11-14H,2,6-7H2,1,3-4H3/t11-,12+,13+,14-,16-,17+/m0/s1
Mol Wt
304.342
Mol Log P
1.9135
In Ch Ikey
CWDIWDKHXGYAMS-URCHBCGGSA-N
Num Hdonors
0
Drug Likeness
0.32
Num Hacceptors
5
Isomeric Smiles
CC1=CC[C@@]23[C@H]1[C@@H]4[C@@H]([C@H](C[C@@]2(O3)C)OC(=O)C)C(=C)C(=O)O4
Canonical Smiles
CC1=CCC23C1C4C(C(CC2(O3)C)OC(=O)C)C(=C)C(=O)O4
Herb Alias Names
126829-70-7[(1R,3S,5S,6R,10S,11R)-3,12-dimethyl-7-methylidene-8-oxo-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-5-yl] acetateAKOS040761274
Molecular Weight
304.130
Molecular Formula
C17H20O5
Molecular Formula
C17H20O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.100
Quantitative Estimate Of Drug Likeness（Qed）
0.320