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
- 36366
- Core Entity Id
- 43616
- Source Entity Count
- 1
- Preferred Name
- Verlotorin
- Name En
- Pubchem Id
- 13895607
- Smiles Canonical
- CC1=CC2C(CCC(=C)C(CC1)OO)C(=C)C(=O)O2
- Molecular Formula
- C15H20O4
- Molecular Weight
- 264.3210
- Inchikey
- IXRHWRRLTANMPL-CVZWCJCVSA-N
- Inchi
- InChI=1S/C15H20O4/c1-9-4-7-13(19-17)10(2)5-6-12-11(3)15(16)18-14(12)8-9/h8,12-14,17H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1
- Isomeric Smiles
- C/C/1=C\[C@@H]2[C@@H](CCC(=C)[C@@H](CC1)OO)C(=C)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 3.0189
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Verlotorin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Verlotorin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Verlotorin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Verlotorin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
月桂叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUE GUI YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Grecian Laurel Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3aS,7R,10E,11aR)-3a,4,5,6,7,8,9,11a-Octahydro-7-hydroperoxy-10-methyl-3,6-bis(methylene)cyclodeca[b]furan-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,7R,10E,11aR)-3a,4,5,6,7,8,9,11a-Octahydro-7-hydroperoxy-10-methyl-3,6-bis(methylene)cyclodeca[b]furan-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aS,7R,10E,11aR)-7-hydroperoxy-10-methyl-3,6-bis(methylidene)-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aS,7R,10E,11aR)-7-hydroperoxy-10-methyl-3,6-bis(methylidene)-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,7R,10E,11aR)-7-hydroperoxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aS,7R,10E,11aR)-7-hydroperoxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
31105-79-0
Role
alias
Source
HERB_v2
Preferred
No
Name
31105-79-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:55361
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:55361
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001106330
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001106330
Role
alias
Source
HERB_v2
Preferred
No
Name
PEROXYCOSTUNOLIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
PEROXYCOSTUNOLIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27124259
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27124259
Role
alias
Source
itcmdb_public
Preferred
No
Name
peroxyartemorin
Role
alias
Source
HERB_v2
Preferred
No
Name
peroxyartemorin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
月桂叶YUE GUI YEGrecian Laurel Leaf(3aS,7R,10E,11aR)-3a,4,5,6,7,8,9,11a-Octahydro-7-hydroperoxy-10-methyl-3,6-bis(methylene)cyclodeca[b]furan-2(3H)-one(3aS,7R,10E,11aR)-7-hydroperoxy-10-methyl-3,6-bis(methylidene)-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2(3H)-one(3aS,7R,10E,11aR)-7-hydroperoxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-one31105-79-0CHEBI:55361DTXSID001106330PEROXYCOSTUNOLIDEQ27124259peroxyartemorin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047829
Tcmid
22384
Pub Chem
13895607
Tcmbank
TCMBANKIN046349
Etcm Ingredient
Verlotorin
Itcmdb Generated
ITX-INGREDIENT-AD720A06D844
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H20O4/c1-9-4-7-13(19-17)10(2)5-6-12-11(3)15(16)18-14(12)8-9/h8,12-14,17H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1
Mol Wt
264.321
Mol Log P
3.018900000000001
In Ch Ikey
IXRHWRRLTANMPL-CVZWCJCVSA-N
Tcm Name
月桂叶
Tcm Name2
YUE GUI YE
Mol2 Path
/TCM_database/2007_3d_all/22400.mol2
Reference
660
Num Hdonors
1
Tcm Name En
Grecian Laurel Leaf
Drug Likeness
0.26
Num Hacceptors
4
Isomeric Smiles
C/C/1=C\[C@@H]2[C@@H](CCC(=C)[C@@H](CC1)OO)C(=C)C(=O)O2
Canonical Smiles
CC1=CC2C(CCC(=C)C(CC1)OO)C(=C)C(=O)O2
Herb Alias Names
PEROXYCOSTUNOLIDE31105-79-0(3aS,7R,10E,11aR)-7-hydroperoxy-10-methyl-3,6-bis(methylidene)-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2(3H)-one(3aS,7R,10E,11aR)-7-hydroperoxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-oneperoxyartemorinCHEBI:55361DTXSID001106330Q27124259(3aS,7R,10E,11aR)-3a,4,5,6,7,8,9,11a-Octahydro-7-hydroperoxy-10-methyl-3,6-bis(methylene)cyclodeca[b]furan-2(3H)-one
Molecular Weight
264.140
Molecular Weight
264.32 g/mol
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.869
Quantitative Estimate Of Drug Likeness（Qed）
0.260