Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19404
- Core Entity Id
- 24748
- Source Entity Count
- 1
- Preferred Name
- Frangufoline
- Name En
- Pubchem Id
- 101921947
- Smiles Canonical
- CC(C)CC1C(=O)NC=CC2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C(CC3=CC=CC=C3)N(C)C)C(C)C
- Molecular Formula
- C31H42N4O4
- Molecular Weight
- 534.7010
- Inchikey
- TVUQUDJOLFMOKT-SPZUWTHGSA-N
- Inchi
- InChI=1S/C31H42N4O4/c1-20(2)18-25-29(36)32-17-16-22-12-14-24(15-13-22)39-28(21(3)4)27(31(38)33-25)34-30(37)26(35(5)6)19-23-10-8-7-9-11-23/h7-17,20-21,25-28H,18-19H2,1-6H3,(H,32,36)(H,33,38)(H,34,37)/b17-16-/t25-,26-,27-,28-/m0/s1
- Isomeric Smiles
- CC(C)C[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CC=CC=C3)N(C)C)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.3791
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.4820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Frangufoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Frangufoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Frangufoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
frangufoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-(dimethylamino)-N-[(3S,4S,7S,10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-(dimethylamino)-N-[(3S,4S,7S,10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
19526-09-1
Role
alias
Source
HERB_v2
Preferred
No
Name
19526-09-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040751867
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040751867
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL465983
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL465983
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0077189
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0077189
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201317919
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201317919
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-119637
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-119637
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-2-(dimethylamino)-N-[(3S,4S,7S,10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide19526-09-1AKOS040751867CHEMBL465983CS-0077189DTXSID201317919HY-119637
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026728
Tcmid
7936
Pub Chem
10192194711731186
Tcmbank
TCMBANKIN045681
Etcm Ingredient
Frangufoline
Itcmdb Generated
ITX-INGREDIENT-C39AE437DA87
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H42N4O4/c1-20(2)18-25-29(36)32-17-16-22-12-14-24(15-13-22)39-28(21(3)4)27(31(38)33-25)34-30(37)26(35(5)6)19-23-10-8-7-9-11-23/h7-17,20-21,25-28H,18-19H2,1-6H3,(H,32,36)(H,33,38)(H,34,37)/b17-16-/t25-,26-,27-,28-/m0/s1
Mol Wt
534.7010000000001
Smiles
CC(C)CC1C(=O)NC=CC2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C(CC3=CC=CC=C3)N(C)C)C(C)C
Mol Log P
3.379100000000002
In Ch Ikey
TVUQUDJOLFMOKT-SPZUWTHGSA-N
Mol2 Path
/TCM_database/2003_3d_all/3132.mol2
Reference
6
Num Hdonors
3
Drug Likeness
0.482
Num Hacceptors
5
Isomeric Smiles
CC(C)C[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CC=CC=C3)N(C)C)C(C)C
Canonical Smiles
CC(C)CC1C(=O)NC=CC2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C(CC3=CC=CC=C3)N(C)C)C(C)C
Herb Alias Names
19526-09-1(2S)-2-(dimethylamino)-N-[(3S,4S,7S,10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide(2S)-2-(dimethylamino)-N-((3S,4S,7S,10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo(10.2.2)hexadeca-1(14),10,12,15-tetraen-4-yl)-3-phenylpropanamideCHEMBL465983DTXSID201317919AKOS040751867HY-119637CS-0077189
Molecular Weight
534.320
Molecular Weight
534.7 g/mol
Molecular Formula
C31H42N4O4
Molecular Formula
C31H42N4O4
Molecular Formula
C31H42N4O4
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.498
Quantitative Estimate Of Drug Likeness（Qed）
0.541