ITCMDBv1
IngredientID 16912

Dianthin e

C30H44N6O7

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 18Links: 26
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16912
Core Entity Id
21967
Source Entity Count
1
Preferred Name
Dianthin e
Name En
Pubchem Id
21589729
Smiles Canonical
CCC(C)C1C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CO)CC3=CC=CC=C3)C(C)C
Molecular Formula
C30H44N6O7
Molecular Weight
600.7170
Inchikey
NHNDCMROOPKDNF-BYZHJWIBSA-N
Inchi
InChI=1S/C30H44N6O7/c1-5-18(4)25-30(43)36-13-9-12-22(36)28(41)31-15-23(38)34-24(17(2)3)29(42)32-20(14-19-10-7-6-8-11-19)26(39)33-21(16-37)27(40)35-25/h6-8,10-11,17-18,20-22,24-25,37H,5,9,12-16H2,1-4H3,(H,31,41)(H,32,42)(H,33,39)(H,34,38)(H,35,40)/t18-,20-,21-,22-,24-,25-/m0/s1
Isomeric Smiles
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)CC3=CC=CC=C3)C(C)C
Cas Id
Ob Score
Mol Logp
-1.0165
Num H Donors
6
Num H Acceptors
7
Num Rotatable Bonds
6
Drug Likeness
0.2410
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Dianthin E
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dianthin E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dianthin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dianthin E
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dianthin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dianthin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
瞿麦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QU MAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lilac Pink
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,6S,9S,12S,18S)-9-benzyl-3-((2S)-butan-2-yl)-6-(hydroxymethyl)-12-propan-2-yl-1,4,7,10,13,16-hexazabicyclo(16.3.0)henicosane-2,5,8,11,14,17-hexone
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,6S,9S,12S,18S)-9-benzyl-3-((2S)-butan-2-yl)-6-(hydroxymethyl)-12-propan-2-yl-1,4,7,10,13,16-hexazabicyclo(16.3.0)henicosane-2,5,8,11,14,17-hexone
Role
alias
Source
itcmdb_public
Preferred
No
Name
763932-80-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
763932-80-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1957467
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1957467
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

瞿麦QU MAILilac Pink(3S,6S,9S,12S,18S)-9-benzyl-3-((2S)-butan-2-yl)-6-(hydroxymethyl)-12-propan-2-yl-1,4,7,10,13,16-hexazabicyclo(16.3.0)henicosane-2,5,8,11,14,17-hexone763932-80-5CHEMBL1957467

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN023584
Npass
NPC6975
Tcmid
5368
Sym Map
SMIT15020
Pub Chem
21589729
Tcmbank
TCMBANKIN046997
Etcm Ingredient
Dianthin E
Itcmdb Generated
ITX-INGREDIENT-6C9AEDE10AF5

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H44N6O7/c1-5-18(4)25-30(43)36-13-9-12-22(36)28(41)31-15-23(38)34-24(17(2)3)29(42)32-20(14-19-10-7-6-8-11-19)26(39)33-21(16-37)27(40)35-25/h6-8,10-11,17-18,20-22,24-25,37H,5,9,12-16H2,1-4H3,(H,31,41)(H,32,42)(H,33,39)(H,34,38)(H,35,40)/t18-,20-,21-,22-,24-,25-/m0/s1
Mol Wt
600.7170000000002
Mol Log P
-1.016499999999993
Version
v1,v2
In Ch Ikey
NHNDCMROOPKDNF-BYZHJWIBSA-N
Suppress
0
Tcm Name
瞿麦
Tcm Name2
QU MAI
Mol2 Path
/TCM_database/2007_3d_all/05369.mol2
Reference
4765
Num Hdonors
6
Tcm Name En
Lilac Pink
Drug Likeness
0.241
Num Hacceptors
7
Isomeric Smiles
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)CC3=CC=CC=C3)C(C)C
Canonical Smiles
CCC(C)C1C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CO)CC3=CC=CC=C3)C(C)C
Herb Alias Names
(3S,6S,9S,12S,18S)-9-benzyl-3-((2S)-butan-2-yl)-6-(hydroxymethyl)-12-propan-2-yl-1,4,7,10,13,16-hexazabicyclo(16.3.0)henicosane-2,5,8,11,14,17-hexone(3S,6S,9S,12S,18S)-9-benzyl-3-[(2S)-butan-2-yl]-6-(hydroxymethyl)-12-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexoneCHEMBL1957467763932-80-5
Molecular Weight
600.330
Molecular Weight
600.7 g/mol
Molecule Formula
C30H44N6O7
Molecular Formula
C30H44N6O7
Molecular Formula
C30H44N6O7
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.018
Quantitative Estimate Of Drug Likeness（Qed）
0.241