Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25722
- Core Entity Id
- 31786
- Source Entity Count
- 1
- Preferred Name
- Mauritine a
- Name En
- Pubchem Id
- 11353668
- Smiles Canonical
- CC(C)C(C(=O)N1CCC2C1C(=O)NC(C(=O)NC=CC3=CC=C(O2)C=C3)CC4=CC=CC=C4)NC(=O)C(C)N(C)C
- Molecular Formula
- C32H41N5O5
- Molecular Weight
- 575.7100
- Inchikey
- OGCOHPMZUTVUAD-NHFZPNTRSA-N
- Inchi
- InChI=1S/C32H41N5O5/c1-20(2)27(35-29(38)21(3)36(4)5)32(41)37-18-16-26-28(37)31(40)34-25(19-23-9-7-6-8-10-23)30(39)33-17-15-22-11-13-24(42-26)14-12-22/h6-15,17,20-21,25-28H,16,18-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,38)/b17-15-/t21-,25-,26-,27-,28-/m0/s1
- Isomeric Smiles
- C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CC[C@H]2[C@H]1C(=O)N[C@H](C(=O)N/C=C\C3=CC=C(O2)C=C3)CC4=CC=CC=C4)N(C)C
- Cas Id
- 38478-72-7
- Ob Score
- 14.5870
- Mol Logp
- 1.9538
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mauritine A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mauritine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mauritine A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mauritine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mauritine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
38478-72-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
38478-72-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69167
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69167
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1927951
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1927951
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701098168
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701098168
Role
alias
Source
HERB_v2
Preferred
No
Name
Propanamide, 2-(dimethylamino)-N-[(1S)-2-methyl-1-[[(3aS,13S,15aS)-3,3a,11,12,13,14,15,15a-octahydro-12,15-dioxo-13-(phenylmethyl)-5,8-ethenopyrrolo[3,2-b][1,5,8]oxadiazacyclotetradecin-1(2H)-yl]carbonyl]propyl]-, (2S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Propanamide, 2-(dimethylamino)-N-[(1S)-2-methyl-1-[[(3aS,13S,15aS)-3,3a,11,12,13,14,15,15a-octahydro-12,15-dioxo-13-(phenylmethyl)-5,8-ethenopyrrolo[3,2-b][1,5,8]oxadiazacyclotetradecin-1(2H)-yl]carbonyl]propyl]-, (2S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27137507
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27137507
Role
alias
Source
itcmdb_public
Preferred
No
Name
mauritine a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanamide38478-72-7CHEBI:69167CHEMBL1927951DTXSID701098168Propanamide, 2-(dimethylamino)-N-[(1S)-2-methyl-1-[[(3aS,13S,15aS)-3,3a,11,12,13,14,15,15a-octahydro-12,15-dioxo-13-(phenylmethyl)-5,8-ethenopyrrolo[3,2-b][1,5,8]oxadiazacyclotetradecin-1(2H)-yl]carbonyl]propyl]-, (2S)-Q27137507
Cross References
Trusted external identifiers retained for this final record.
Cas
38478-72-7
Herb
HBIN034566
Npass
NPC254700
Tcmid
13606
Tcmsp
MOL012993MOL013418
Sym Map
SMIT13702
Pub Chem
11353668
Tcmbank
TCMBANKIN001764
Etcm Ingredient
Mauritine A
Itcmdb Generated
ITX-INGREDIENT-F0951FCDB5C7
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C32H41N5O5/c1-20(2)27(35-29(38)21(3)36(4)5)32(41)37-18-16-26-28(37)31(40)34-25(19-23-9-7-6-8-10-23)30(39)33-17-15-22-11-13-24(42-26)14-12-22/h6-15,17,20-21,25-28H,16,18-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,38)/b17-15-/t21-,25-,26-,27-,28-/m0/s1
Mol Wt
575.71
Cas Id
38478-72-7
Smiles
CC(C)C(C(=O)N1CCC2C1C(=O)NC(C(=O)NC=CC3=CC=C(O2)C=C3)CC4=CC=CC=C4)NC(=O)C(C)N(C)C
Mol Log P
1.953800000000004
Version
v1,v2
In Ch Ikey
OGCOHPMZUTVUAD-NHFZPNTRSA-N
Ob Score
14.58714.5874708114.587471
Suppress
0
Num Hdonors
3
Drug Likeness
0.464
Num Hacceptors
6
Isomeric Smiles
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CC[C@H]2[C@H]1C(=O)N[C@H](C(=O)N/C=C\C3=CC=C(O2)C=C3)CC4=CC=CC=C4)N(C)C
Molecule Weight
575.78
Canonical Smiles
CC(C)C(C(=O)N1CCC2C1C(=O)NC(C(=O)NC=CC3=CC=C(O2)C=C3)CC4=CC=CC=C4)NC(=O)C(C)N(C)C
Herb Alias Names
CHEBI:69167CHEMBL1927951DTXSID70109816838478-72-7Q27137507(2S)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanamidePropanamide, 2-(dimethylamino)-N-[(1S)-2-methyl-1-[[(3aS,13S,15aS)-3,3a,11,12,13,14,15,15a-octahydro-12,15-dioxo-13-(phenylmethyl)-5,8-ethenopyrrolo[3,2-b][1,5,8]oxadiazacyclotetradecin-1(2H)-yl]carbonyl]propyl]-, (2S)-
Molecular Weight
575.310
Molecular Weight
575.7
Molecular Formula
C32H41N5O5
Molecular Formula
C32H41N5O5
Molecular Formula
C32H41N5O5
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.750
Quantitative Estimate Of Drug Likeness（Qed）
0.521