Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Target: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27694
- Core Entity Id
- 33965
- Source Entity Count
- 1
- Preferred Name
- Nivalenol
- Name En
- Pubchem Id
- 102515211
- Smiles Canonical
- CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)O)C)CO
- Molecular Formula
- C15H20O7
- Molecular Weight
- 312.3180
- Inchikey
- UKOTXHQERFPCBU-XBXCNEFVSA-N
- Inchi
- InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15+/m1/s1
- Isomeric Smiles
- CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)CO
- Cas Id
- 23282-20-4
- Ob Score
- 35.6800
- Mol Logp
- -1.8669
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nivalenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nivalenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nivalenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nivalenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nivalenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
23282-20-4
Role
alias
Source
TCMBank
Preferred
No
Name
23282-20-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
23282-20-4
Role
alias
Source
HERB_v2
Preferred
No
Name
5WOP02RM1U
Role
alias
Source
itcmdb_public
Preferred
No
Name
5WOP02RM1U
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 3625724
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 3625724
Role
alias
Source
HERB_v2
Preferred
No
Name
C06080
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 4141
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 4141
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 3517
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 3517
Role
alias
Source
itcmdb_public
Preferred
No
Name
NIVALENOL [HSDB]
Role
alias
Source
itcmdb_public
Preferred
No
Name
NIVALENOL [HSDB]
Role
alias
Source
HERB_v2
Preferred
No
Name
NIVALENOL [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
NIVALENOL [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 269143
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 269143
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5WOP02RM1U
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5WOP02RM1U
Role
alias
Source
itcmdb_public
Preferred
No
Name
nivalenol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
23282-20-45WOP02RM1UBRN 3625724C06080CCRIS 4141HSDB 3517NIVALENOL [HSDB]NIVALENOL [MI]NSC 269143UNII-5WOP02RM1U
Cross References
Trusted external identifiers retained for this final record.
Cas
23282-20-4
Herb
HBIN037051
Tcmid
15624
Tcmsp
MOL005088
Sym Map
SMIT06897SMIT16869
Pub Chem
10251521113891142831829430146440908528443390470438
Tcmbank
TCMBANKIN041606
Etcm Ingredient
Nivalenol
Itcmdb Generated
ITX-INGREDIENT-45F79C8BCAD8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15+/m1/s1
Mol Wt
312.318
Cas Id
23282-20-4
Smiles
CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)O)C)CO
Mol Log P
-1.866899999999999
Version
v1,v2
In Ch Ikey
UKOTXHQERFPCBU-XBXCNEFVSA-N
Ob Score
35.6835.68042335.68042346
Suppress
1
Mol2 Path
/TCM_database/2007_3d_all/15633.mol2
Reference
658
Num Hdonors
4
Drug Likeness
0.419
Num Hacceptors
7
Isomeric Smiles
CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)CO
Molecule Weight
312.35
Canonical Smiles
CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)O)C)CO
Herb Alias Names
23282-20-4CCRIS 4141HSDB 3517UNII-5WOP02RM1U5WOP02RM1UNSC 269143BRN 3625724NIVALENOL [MI]NIVALENOL [HSDB]
Molecular Weight
312.120
Molecular Weight
312.32
Molecular Formula
C15H20O7
Molecular Formula
C15H20O7
Molecular Formula
C15H20O7
Num Rotatable Bonds
1
Link Ingredient Id
6897.0
Fda Maximum Daily Dose (Fdamdd)
0.030
Quantitative Estimate Of Drug Likeness（Qed）
0.395