Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 11Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25724
- Core Entity Id
- 31788
- Source Entity Count
- 1
- Preferred Name
- Mauritine d
- Name En
- Pubchem Id
- 102146051
- Smiles Canonical
- CCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC(C)C)NC(=O)C(C(C)CC)N(C)C
- Molecular Formula
- C33H51N5O5
- Molecular Weight
- 597.8010
- Inchikey
- AOJOFALXLFIDNA-OGIMQRIOSA-N
- Inchi
- InChI=1S/C33H51N5O5/c1-9-21(5)27-30(39)34-17-15-23-11-13-24(14-12-23)43-26-16-18-38(29(26)32(41)36-27)33(42)25(19-20(3)4)35-31(40)28(37(7)8)22(6)10-2/h11-15,17,20-22,25-29H,9-10,16,18-19H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)/b17-15-/t21-,22-,25-,26-,27-,28-,29-/m0/s1
- Isomeric Smiles
- CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@H]3CCN([C@@H]3C(=O)N1)C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C
- Cas Id
- Ob Score
- 89.1250
- Mol Logp
- 3.1735
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.3810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mauritine D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Mauritine D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mauritine D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mauritine D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mauritine d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mauritine d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
55609-21-7
Role
alias
Source
HERB_v2
Preferred
No
Name
55609-21-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
mauritine D
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
55609-21-7
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034568
Npass
NPC96132
Tcmid
34949
Tcmsp
MOL012992
Sym Map
SMIT13701
Pub Chem
1021460516443026
Tcmbank
TCMBANKIN011166
Etcm Ingredient
Mauritine D
Itcmdb Generated
ITX-INGREDIENT-CA3AD53D97F5
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C33H51N5O5/c1-9-21(5)27-30(39)34-17-15-23-11-13-24(14-12-23)43-26-16-18-38(29(26)32(41)36-27)33(42)25(19-20(3)4)35-31(40)28(37(7)8)22(6)10-2/h11-15,17,20-22,25-29H,9-10,16,18-19H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)/b17-15-/t21-,22-,25-,26-,27-,28-,29-/m0/s1
Mol Wt
597.801
Smiles
CCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC(C)C)NC(=O)C(C(C)CC)N(C)C
Mol Log P
3.173500000000003
Version
v1,v2
In Ch Ikey
AOJOFALXLFIDNA-OGIMQRIOSA-N
Ob Score
89.12589.1250938189.125094
Suppress
0
Num Hdonors
3
Drug Likeness
0.381
Num Hacceptors
6
Isomeric Smiles
CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@H]3CCN([C@@H]3C(=O)N1)C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C
Molecule Weight
342.46
Canonical Smiles
CCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC(C)C)NC(=O)C(C(C)CC)N(C)C
Herb Alias Names
55609-21-7
Molecular Weight
343.190
Molecular Weight
597.8 g/mol
Molecular Formula
C19H25N3O3
Molecular Formula
C33H51N5O5
Molecular Formula
C33H51N5O5
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.921
Quantitative Estimate Of Drug Likeness（Qed）
0.852