Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26733
- Core Entity Id
- 32905
- Source Entity Count
- 1
- Preferred Name
- Mucronine a
- Name En
- Pubchem Id
- 118701586
- Smiles Canonical
- CCC(C)C1C(=O)NC(C(=O)NC=CC2=CC(=C(C=C2)OC)CC(C(=O)N1)N(C)C)CC3=CC=CC=C3
- Molecular Formula
- C29H38N4O4
- Molecular Weight
- 506.6470
- Inchikey
- ZGVZGFFCCVLGFC-BTIMGDGLSA-N
- Inchi
- InChI=1S/C29H38N4O4/c1-6-19(2)26-29(36)31-23(17-20-10-8-7-9-11-20)27(34)30-15-14-21-12-13-25(37-5)22(16-21)18-24(33(3)4)28(35)32-26/h7-16,19,23-24,26H,6,17-18H2,1-5H3,(H,30,34)(H,31,36)(H,32,35)/b15-14-/t19-,23-,24-,26-/m0/s1
- Isomeric Smiles
- CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N/C=C\C2=CC(=C(C=C2)OC)C[C@@H](C(=O)N1)N(C)C)CC3=CC=CC=C3
- Cas Id
- Ob Score
- Mol Logp
- 2.5268
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mucronine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mucronine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mucronine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
mucronine a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2Z,6S,9S,12S)-6-benzyl-9-[(2S)-butan-2-yl]-12-(dimethylamino)-15-methoxy-4,7,10-triazabicyclo[12.3.1]octadeca-1(18),2,14,16-tetraene-5,8,11-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2Z,6S,9S,12S)-6-benzyl-9-[(2S)-butan-2-yl]-12-(dimethylamino)-15-methoxy-4,7,10-triazabicyclo[12.3.1]octadeca-1(18),2,14,16-tetraene-5,8,11-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
38840-25-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
38840-25-4
Role
alias
Source
HERB_v2
Preferred
No
Name
C10009
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10009
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7012
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7012
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30415148
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30415148
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107397
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107397
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2Z,6S,9S,12S)-6-benzyl-9-[(2S)-butan-2-yl]-12-(dimethylamino)-15-methoxy-4,7,10-triazabicyclo[12.3.1]octadeca-1(18),2,14,16-tetraene-5,8,11-trione38840-25-4C10009CHEBI:7012DTXSID30415148Q27107397
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035846
Tcmid
15012
Pub Chem
1187015865281592
Tcmbank
TCMBANKIN027328
Etcm Ingredient
Mucronine A
Itcmdb Generated
ITX-INGREDIENT-D61249279DB1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H38N4O4/c1-6-19(2)26-29(36)31-23(17-20-10-8-7-9-11-20)27(34)30-15-14-21-12-13-25(37-5)22(16-21)18-24(33(3)4)28(35)32-26/h7-16,19,23-24,26H,6,17-18H2,1-5H3,(H,30,34)(H,31,36)(H,32,35)/b15-14-/t19-,23-,24-,26-/m0/s1
Mol Wt
506.6470000000003
Smiles
CCC(C)C1C(=O)NC(C(=O)NC=CC2=CC(=C(C=C2)OC)CC(C(=O)N1)N(C)C)CC3=CC=CC=C3
Mol Log P
2.526800000000001
In Ch Ikey
ZGVZGFFCCVLGFC-BTIMGDGLSA-N
Num Hdonors
3
Drug Likeness
0.559
Num Hacceptors
5
Isomeric Smiles
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N/C=C\C2=CC(=C(C=C2)OC)C[C@@H](C(=O)N1)N(C)C)CC3=CC=CC=C3
Canonical Smiles
CCC(C)C1C(=O)NC(C(=O)NC=CC2=CC(=C(C=C2)OC)CC(C(=O)N1)N(C)C)CC3=CC=CC=C3
Herb Alias Names
38840-25-4(2Z,6S,9S,12S)-6-benzyl-9-[(2S)-butan-2-yl]-12-(dimethylamino)-15-methoxy-4,7,10-triazabicyclo[12.3.1]octadeca-1(18),2,14,16-tetraene-5,8,11-trioneC10009CHEBI:7012DTXSID30415148Q27107397
Molecular Weight
506.290
Molecular Weight
506.6 g/mol
Molecular Formula
C29H38N4O4
Molecular Formula
C29H38N4O4
Molecular Formula
C29H38N4O4
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.904
Quantitative Estimate Of Drug Likeness（Qed）
0.627