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
- 39305
- Core Entity Id
- 72444
- Source Entity Count
- 1
- Preferred Name
- 1beta,10beta-epoxydehydroleucodin
- Name En
- Pubchem Id
- 21668646
- Smiles Canonical
- CC1=CC(=O)C23C1C4C(CCC2(O3)C)C(=C)C(=O)O4
- Molecular Formula
- C15H16O4
- Molecular Weight
- 260.2890
- Inchikey
- BMKQABSFWXAOAI-BLSOKALJSA-N
- Inchi
- InChI=1S/C15H16O4/c1-7-6-10(16)15-11(7)12-9(8(2)13(17)18-12)4-5-14(15,3)19-15/h6,9,11-12H,2,4-5H2,1,3H3/t9-,11+,12-,14-,15+/m0/s1
- Isomeric Smiles
- CC1=CC(=O)[C@@]23[C@H]1[C@@H]4[C@@H](CC[C@@]2(O3)C)C(=C)C(=O)O4
- Cas Id
- Ob Score
- Mol Logp
- 1.5509
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-beta,10-beta-Epoxydehydroleucodin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1beta,10beta-epoxydehydroleucodin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1beta,10beta-epoxydehydroleucodin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1R,3S,6S,10S,11R)-3,12-Dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-ene-8,14-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3S,6S,10S,11R)-3,12-Dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-ene-8,14-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
130858-00-3
Role
alias
Source
HERB_v2
Preferred
No
Name
130858-00-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760963
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760963
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-beta,10-beta-Epoxydehydroleucodin(1R,3S,6S,10S,11R)-3,12-Dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-ene-8,14-dione130858-00-3AKOS040760963
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002336
Tcmid
7065
Pub Chem
21668646
Etcm Ingredient
1-beta,10-beta-Epoxydehydroleucodin
Itcmdb Generated
ITX-INGREDIENT-620E0A42669C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H16O4/c1-7-6-10(16)15-11(7)12-9(8(2)13(17)18-12)4-5-14(15,3)19-15/h6,9,11-12H,2,4-5H2,1,3H3/t9-,11+,12-,14-,15+/m0/s1
Mol Wt
260.2889999999999
Mol Log P
1.5509
In Ch Ikey
BMKQABSFWXAOAI-BLSOKALJSA-N
Num Hdonors
0
Drug Likeness
0.377
Num Hacceptors
4
Isomeric Smiles
CC1=CC(=O)[C@@]23[C@H]1[C@@H]4[C@@H](CC[C@@]2(O3)C)C(=C)C(=O)O4
Canonical Smiles
CC1=CC(=O)C23C1C4C(CCC2(O3)C)C(=C)C(=O)O4
Herb Alias Names
130858-00-3(1R,3S,6S,10S,11R)-3,12-Dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-ene-8,14-dioneAKOS040760963
Molecular Weight
258.130
Molecular Formula
C16H18O3
Molecular Formula
C15H16O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.468
Quantitative Estimate Of Drug Likeness（Qed）
0.381