Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5703
- Core Entity Id
- 9528
- Source Entity Count
- 1
- Preferred Name
- 4,7-dihydroxy-10-methyl-3,4,7,8,9,10-hexahydro-oxecin-2-one
- Name En
- Pubchem Id
- 11194986
- Smiles Canonical
- CC1CCC(C=CC(CC(=O)O1)O)O
- Molecular Formula
- C10H16O4
- Molecular Weight
- 200.2340
- Inchikey
- XHUGXCVNAGWNCV-VARVQHAUSA-N
- Inchi
- InChI=1S/C10H16O4/c1-7-2-3-8(11)4-5-9(12)6-10(13)14-7/h4-5,7-9,11-12H,2-3,6H2,1H3/b5-4+/t7-,8-,9-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@H](/C=C/[C@H](CC(=O)O1)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.3800
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4,7-Dihydroxy-10-methyl-3,4,7,8,9,10-hexahydro-oxecin-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,7-Dihydroxy-10-methyl-3,4,7,8,9,10-hexahydro-oxecin-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4,7-dihydroxy-10-methyl-3,4,7,8,9,10-hexahydro-oxecin-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4,7-dihydroxy-10-methyl-3,4,7,8,9,10-hexahydro-oxecin-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
蛹虫草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YONG CHONG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Scarlet Caterpillar Fungus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,5R,6E,8S)-5,8-dihydroxy-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,5R,6E,8S)-5,8-dihydroxy-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:209302
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:209302
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL484233
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL484233
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C10H16O4/c1-7-2-3-8(11)4-5-9(12)6-10(13)14-7/h4-5,7-9,11-12H,2-3,6H2,1H3/b5-4+/t7-,8-,9-/m1/s1
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C10H16O4/c1-7-2-3-8(11)4-5-9(12)6-10(13)14-7/h4-5,7-9,11-12H,2-3,6H2,1H3/b5-4+/t7-,8-,9-/m1/s1
Role
alias
Source
itcmdb_public
Preferred
No
Name
XHUGXCVNAGWNCV-VARVQHAUSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
XHUGXCVNAGWNCV-VARVQHAUSA-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
蛹虫草YONG CHONG CAOScarlet Caterpillar Fungus(2R,5R,6E,8S)-5,8-dihydroxy-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-oneCHEBI:209302CHEMBL484233InChI=1/C10H16O4/c1-7-2-3-8(11)4-5-9(12)6-10(13)14-7/h4-5,7-9,11-12H,2-3,6H2,1H3/b5-4+/t7-,8-,9-/m1/s1XHUGXCVNAGWNCV-VARVQHAUSA-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010089
Npass
NPC235001
Tcmid
6033
Pub Chem
11194986
Tcmbank
TCMBANKIN037227
Etcm Ingredient
4,7-Dihydroxy-10-methyl-3,4,7,8,9,10-hexahydro-oxecin-2-one
Itcmdb Generated
ITX-INGREDIENT-676CD33E1AD1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H16O4/c1-7-2-3-8(11)4-5-9(12)6-10(13)14-7/h4-5,7-9,11-12H,2-3,6H2,1H3/b5-4+/t7-,8-,9-/m1/s1
Mol Wt
200.234
Mol Log P
0.3799999999999999
In Ch Ikey
XHUGXCVNAGWNCV-VARVQHAUSA-N
Tcm Name
蛹虫草
Tcm Name2
YONG CHONG CAO
Mol2 Path
/TCM_database/2007_3d_all/06034.mol2
Reference
4784
Num Hdonors
2
Tcm Name En
Scarlet Caterpillar Fungus
Drug Likeness
0.438
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1CC[C@H](/C=C/[C@H](CC(=O)O1)O)O
Canonical Smiles
CC1CCC(C=CC(CC(=O)O1)O)O
Herb Alias Names
CHEMBL484233XHUGXCVNAGWNCV-VARVQHAUSA-CHEBI:209302(2R,5R,6E,8S)-5,8-dihydroxy-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-oneInChI=1/C10H16O4/c1-7-2-3-8(11)4-5-9(12)6-10(13)14-7/h4-5,7-9,11-12H,2-3,6H2,1H3/b5-4+/t7-,8-,9-/m1/s1
Molecular Weight
200.100
Molecular Formula
C10H16O4
Molecular Formula
C10H16O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.133
Quantitative Estimate Of Drug Likeness（Qed）
0.438