Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 3Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16058
- Core Entity Id
- 21017
- Source Entity Count
- 1
- Preferred Name
- Cytochalasin b
- Name En
- Pubchem Id
- 5311281
- Smiles Canonical
- CC1CCCC(C=CC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)CC4=CC=CC=C4)C)O)O
- Molecular Formula
- C29H37NO5
- Molecular Weight
- 479.6170
- Inchikey
- GBOGMAARMMDZGR-TYHYBEHESA-N
- Inchi
- InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1
- Isomeric Smiles
- C[C@@H]1CCC[C@H](/C=C/C(=O)O[C@]23[C@@H](/C=C/C1)[C@@H](C(=C)[C@H]([C@H]2[C@@H](NC3=O)CC4=CC=CC=C4)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.4921
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cytochalasin B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cytochalasin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cytochalasin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cytochalasin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cytochalasin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cytochalasin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
14930-96-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
14930-96-2
Role
alias
Source
HERB_v2
Preferred
No
Name
3CHI920QS7
Role
alias
Source
HERB_v2
Preferred
No
Name
3CHI920QS7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 9284
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 9284
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:23527
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:23527
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 3479
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 3479
Role
alias
Source
HERB_v2
Preferred
No
Name
Phomin
Role
alias
Source
HERB_v2
Preferred
No
Name
Phomin
Role
alias
Source
itcmdb_public
Preferred
No
Name
ROTHWEILER
Role
alias
Source
itcmdb_public
Preferred
No
Name
ROTHWEILER
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3CHI920QS7
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3CHI920QS7
Role
alias
Source
HERB_v2
Preferred
No
Name
cytochalasin-B
Role
alias
Source
HERB_v2
Preferred
No
Name
cytochalasin-B
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
14930-96-23CHI920QS7CCRIS 9284CHEBI:23527HSDB 3479PhominROTHWEILERUNII-3CHI920QS7cytochalasin-B
Cross References
Trusted external identifiers retained for this final record.
Hit
C1277
Herb
HBIN022524
Npass
NPC31171
Tcmid
33237
Sym Map
SMIT23243
Pub Chem
5311281
Tcmbank
TCMBANKIN002094
Etcm Ingredient
Cytochalasin B
Itcmdb Generated
ITX-INGREDIENT-4FE6664050ADITX-INGREDIENT-CA2674AF3F2B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1
Mol Wt
479.6170000000001
Smiles
CC1CCCC(C=CC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)CC4=CC=CC=C4)C)O)O
Mol Log P
3.492100000000002
Version
v2
In Ch Ikey
GBOGMAARMMDZGR-TYHYBEHESA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.446
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1CCC[C@H](/C=C/C(=O)O[C@]23[C@@H](/C=C/C1)[C@@H](C(=C)[C@H]([C@H]2[C@@H](NC3=O)CC4=CC=CC=C4)C)O)O
Canonical Smiles
CC1CCCC(C=CC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)CC4=CC=CC=C4)C)O)O
Herb Alias Names
Phomin14930-96-2cytochalasin-BCHEBI:23527UNII-3CHI920QS7ROTHWEILER3CHI920QS7CCRIS 9284HSDB 3479
Molecular Weight
479.270
Molecular Weight
479.6 g/mol
Molecular Formula
C29H37NO5
Molecular Formula
C29H37NO5
Molecular Formula
C29H37NO5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.930
Quantitative Estimate Of Drug Likeness（Qed）
0.495