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
- 36392
- Core Entity Id
- 43645
- Source Entity Count
- 1
- Preferred Name
- Verrucarin a
- Name En
- Pubchem Id
- 6326658
- Smiles Canonical
- CC1CCOC(=O)C=CC=CC(=O)OC2CC3C4(C2(C5(CCC(=CC5O3)C)COC(=O)C1O)C)CO4
- Molecular Formula
- C27H34O9
- Molecular Weight
- 502.5600
- Inchikey
- NLUGUZJQJYVUHS-IDXDZYHTSA-N
- Inchi
- InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1
- Isomeric Smiles
- C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3[C@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4
- Cas Id
- Ob Score
- Mol Logp
- 2.1706
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.2300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Verrucarin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Verrucarin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
verrucarin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3148-09-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
3148-09-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Antibiotic 379Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
Antibiotic 379Y
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:230243
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:230243
Role
alias
Source
itcmdb_public
Preferred
No
Name
Muconomycin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Muconomycin A
Role
alias
Source
HERB_v2
Preferred
No
Name
OL62X66O4I
Role
alias
Source
itcmdb_public
Preferred
No
Name
OL62X66O4I
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-OL62X66O4I
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-OL62X66O4I
Role
alias
Source
HERB_v2
Preferred
No
Name
VER A
Role
alias
Source
itcmdb_public
Preferred
No
Name
VER A
Role
alias
Source
HERB_v2
Preferred
No
Name
VERRUCARIN A [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
VERRUCARIN A [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
VERRUCARINE A
Role
alias
Source
HERB_v2
Preferred
No
Name
VERRUCARINE A
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3148-09-2Antibiotic 379YCHEBI:230243Muconomycin AOL62X66O4IUNII-OL62X66O4IVER AVERRUCARIN A [MI]VERRUCARINE A
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047857
Npass
NPC98038
Tcmid
22404
Pub Chem
6326658
Tcmbank
TCMBANKIN037778
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1
Mol Wt
502.5600000000004
Smiles
CC1CCOC(=O)C=CC=CC(=O)OC2CC3C4(C2(C5(CCC(=CC5O3)C)COC(=O)C1O)C)CO4
Mol Log P
2.170599999999999
In Ch Ikey
NLUGUZJQJYVUHS-IDXDZYHTSA-N
Mol2 Path
/TCM_database/2007_3d_all/22420.mol2
Reference
658
Num Hdonors
1
Drug Likeness
0.23
Num Hacceptors
9
Isomeric Smiles
C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3[C@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4
Canonical Smiles
CC1CCOC(=O)C=CC=CC(=O)OC2CC3C4(C2(C5(CCC(=CC5O3)C)COC(=O)C1O)C)CO4
Herb Alias Names
Muconomycin AAntibiotic 379Y3148-09-2VER AVERRUCARINE ACHEBI:230243VERRUCARIN A [MI]UNII-OL62X66O4IOL62X66O4I
Molecular Weight
502.6 g/mol
Molecular Formula
C27H34O9
Molecular Formula
C27H34O9
Num Rotatable Bonds
0