Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 553
- Core Entity Id
- 3808
- Source Entity Count
- 1
- Preferred Name
- 2,3-epoxysesamone
- Name En
- Pubchem Id
- 360837
- Smiles Canonical
- CC(=CCC12C(O1)C(=O)C3=C(C=CC(=C3C2=O)O)O)C
- Molecular Formula
- C15H14O5
- Molecular Weight
- 274.2720
- Inchikey
- TWESJUCJKWFWQV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H14O5/c1-7(2)5-6-15-13(19)11-9(17)4-3-8(16)10(11)12(18)14(15)20-15/h3-5,14,16-17H,6H2,1-2H3
- Isomeric Smiles
- CC(=CCC12C(O1)C(=O)C3=C(C=CC(=C3C2=O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.9707
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3-Epoxysesamone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3-Epoxysesamone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-epoxysesamone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-epoxysesamone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
胡麻根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU MA GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oriental Sesame Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
111261-12-2
Role
alias
Source
HERB_v2
Preferred
No
Name
111261-12-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Epoxy-2-prenylnaphthazarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Epoxy-2-prenylnaphthazarin
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-epoxy-2,3-dihydro-5,8-dihydroxy-2-(3-methyl-2-butenyl)-1,4-naphthoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-epoxy-2,3-dihydro-5,8-dihydroxy-2-(3-methyl-2-butenyl)-1,4-naphthoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,6-dihydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3,6-dihydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174606
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174606
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201129425
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201129425
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-623322
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC623322
Role
alias
Source
HERB_v2
Preferred
No
Name
TWESJUCJKWFWQV-UHFFFAOYSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
TWESJUCJKWFWQV-UHFFFAOYSA-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
胡麻根HU MA GENOriental Sesame Root111261-12-22,3-Epoxy-2-prenylnaphthazarin2,3-epoxy-2,3-dihydro-5,8-dihydroxy-2-(3-methyl-2-butenyl)-1,4-naphthoquinone3,6-dihydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dioneCHEBI:174606DTXSID201129425NSC-623322NSC623322TWESJUCJKWFWQV-UHFFFAOYSA-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004096
Npass
NPC59906
Tcmid
7199
Pub Chem
360837
Tcmbank
TCMBANKIN047906
Etcm Ingredient
2,3-Epoxysesamone
Itcmdb Generated
ITX-INGREDIENT-0B97F12175C2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H14O5/c1-7(2)5-6-15-13(19)11-9(17)4-3-8(16)10(11)12(18)14(15)20-15/h3-5,14,16-17H,6H2,1-2H3
Mol Wt
274.272
Mol Log P
1.9707
In Ch Ikey
TWESJUCJKWFWQV-UHFFFAOYSA-N
Tcm Name
胡麻根
Tcm Name2
HU MA GEN
Mol2 Path
/TCM_database/2007_3d_all/07200.mol2
Reference
5234
Num Hdonors
2
Tcm Name En
Oriental Sesame Root
Drug Likeness
0.489
Num Hacceptors
5
Isomeric Smiles
CC(=CCC12C(O1)C(=O)C3=C(C=CC(=C3C2=O)O)O)C
Canonical Smiles
CC(=CCC12C(O1)C(=O)C3=C(C=CC(=C3C2=O)O)O)C
Herb Alias Names
NSC6233223,6-dihydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione111261-12-22,3-epoxy-2,3-dihydro-5,8-dihydroxy-2-(3-methyl-2-butenyl)-1,4-naphthoquinone2,3-Epoxy-2-prenylnaphthazarinTWESJUCJKWFWQV-UHFFFAOYSA-CHEBI:174606DTXSID201129425NSC-623322
Molecular Weight
274.080
Molecular Weight
274.27 g/mol
Molecular Formula
C15H14O5
Molecular Formula
C15H14O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.015
Quantitative Estimate Of Drug Likeness（Qed）
0.489