Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18309
- Core Entity Id
- 23528
- Source Entity Count
- 1
- Preferred Name
- Epitulipinolide diepoxide
- Name En
- Pubchem Id
- 129316499
- Smiles Canonical
- CC(=O)OC1CC2(C(O2)CCC3(C(O3)C4C1C(=C)C(=O)O4)C)C
- Molecular Formula
- C17H22O6
- Molecular Weight
- 322.3570
- Inchikey
- WVJZWGBZQIZLSZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H22O6/c1-8-12-10(20-9(2)18)7-17(4)11(22-17)5-6-16(3)14(23-16)13(12)21-15(8)19/h10-14H,1,5-7H2,2-4H3
- Isomeric Smiles
- CC(=O)OC1CC2(C(O2)CCC3(C(O3)C4C1C(=C)C(=O)O4)C)C
- Cas Id
- Ob Score
- Mol Logp
- 1.5148
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Epitulipinolide diepoxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Epitulipinolide diepoxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epitulipinolide diepoxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
epitulipinolide diepoxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
39815-40-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
39815-40-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762566
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762566
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-52954
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-52954
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epitulipinolidediepoxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epitulipinolidediepoxide
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,4R,7R,9R,11R,12R)-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.0^{2,4.0^{7,9]pentadecan-11-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,4R,7R,9R,11R,12R)-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.0^{2,4.0^{7,9]pentadecan-11-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
epi-tulipinolide diepoxide
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
39815-40-2AKOS040762566DA-52954Epitulipinolidediepoxide[(1S,2R,4R,7R,9R,11R,12R)-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.0^{2,4.0^{7,9]pentadecan-11-yl] acetateepi-tulipinolide diepoxide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025429
Tcmid
321667030
Tcm Id
246294581
Pub Chem
1293164993492908
Tcmbank
TCMBANKIN019569
Etcm Ingredient
Epitulipinolide diepoxide
Itcmdb Generated
ITX-INGREDIENT-DDF20E3A1B9B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H22O6/c1-8-12-10(20-9(2)18)7-17(4)11(22-17)5-6-16(3)14(23-16)13(12)21-15(8)19/h10-14H,1,5-7H2,2-4H3
Mol Wt
322.3570000000001
Smiles
CC(=O)OC1CC2(C(O2)CCC3(C(O3)C4C1C(=C)C(=O)O4)C)C
Mol Log P
1.5148
In Ch Ikey
WVJZWGBZQIZLSZ-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.414
Num Hacceptors
6
Isomeric Smiles
CC(=O)OC1CC2(C(O2)CCC3(C(O3)C4C1C(=C)C(=O)O4)C)C
Canonical Smiles
CC(=O)OC1CC2(C(O2)CCC3(C(O3)C4C1C(=C)C(=O)O4)C)C
Herb Alias Names
39815-40-2EpitulipinolidediepoxideAKOS040762566DA-52954[(1S,2R,4R,7R,9R,11R,12R)-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.0^{2,4.0^{7,9]pentadecan-11-yl] acetate
Molecular Weight
322.140
Molecular Weight
322.4 g/mol
Molecular Formula
C17H22O6
Molecular Formula
C17H22O6
Molecular Formula
C17H22O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.580
Quantitative Estimate Of Drug Likeness（Qed）
0.414