Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 16Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16978
- Core Entity Id
- 22040
- Source Entity Count
- 1
- Preferred Name
- Dichotomin,h
- Name En
- Pubchem Id
- 10328391
- Smiles Canonical
- CCC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N1)CC(C)C)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)C(C)O)C
- Molecular Formula
- C47H66N8O10
- Molecular Weight
- 903.0910
- Inchikey
- VDGQKFIRUKWWGI-HOXMJXQYSA-N
- Inchi
- InChI=1S/C47H66N8O10/c1-7-27(4)38-44(62)48-28(5)46(64)54-21-11-16-37(54)43(61)53-39(29(6)56)45(63)50-34(24-30-13-9-8-10-14-30)40(58)51-35(25-31-17-19-32(57)20-18-31)47(65)55-22-12-15-36(55)42(60)49-33(23-26(2)3)41(59)52-38/h8-10,13-14,17-20,26-29,33-39,56-57H,7,11-12,15-16,21-25H2,1-6H3,(H,48,62)(H,49,60)(H,50,63)(H,51,58)(H,52,59)(H,53,61)/t27-,28-,29+,33-,34-,35-,36-,37-,38-,39-/m0/s1
- Isomeric Smiles
- CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N1)CC(C)C)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)[C@@H](C)O)C
- Cas Id
- 193672-86-5
- Ob Score
- 3.3470
- Mol Logp
- 0.5747
- Num H Donors
- 8
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1740
- Polar Surface Area
- 244.0000
- Molecular Volume
- 613.0000
- Alogp
- 3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dichotomin,H
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dichotomin h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dichotomin,H
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dichotomin,h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dichotomin H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
dichotomin,h
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Dichotomin h
Cross References
Trusted external identifiers retained for this final record.
Cas
193672-86-5
Herb
HBIN023668HBIN023669
Tcmsp
MOL007694
Sym Map
SMIT09074
Tcm Id
4944
Pub Chem
10328391
Tcmbank
TCMBANKIN022129TCMBANKIN041643
Etcm Ingredient
dichotomin Hdichotomin,h
Itcmdb Generated
ITX-INGREDIENT-0440EC7F59F3ITX-INGREDIENT-132E7AAB3D59
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
3
In Ch I
InChI=1S/C47H66N8O10/c1-7-27(4)38-44(62)48-28(5)46(64)54-21-11-16-37(54)43(61)53-39(29(6)56)45(63)50-34(24-30-13-9-8-10-14-30)40(58)51-35(25-31-17-19-32(57)20-18-31)47(65)55-22-12-15-36(55)42(60)49-33(23-26(2)3)41(59)52-38/h8-10,13-14,17-20,26-29,33-39,56-57H,7,11-12,15-16,21-25H2,1-6H3,(H,48,62)(H,49,60)(H,50,63)(H,51,58)(H,52,59)(H,53,61)/t27-,28-,29+,33-,34-,35-,36-,37-,38-,39-/m0/s1
Mol Wt
903.0909999999999
Cas Id
193672-86-5
Smiles
CCC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N1)CC(C)C)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)C(C)O)C
37 Flag
37
C Count
48
Mol Log P
0.5747000000000066
N Count
7
O Count
10
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
VDGQKFIRUKWWGI-HOXMJXQYSA-N
Ob Score
3.3473.3471255273.347126
Suppress
0
Mol2 Path
/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/银柴胡/structure/dichotomin H.mol2
Num Hdonors
8
Num H Donors
7
Drug Likeness
0.174
Num Hacceptors
10
Isomeric Smiles
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N1)CC(C)C)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)[C@@H](C)O)C
Molecule Weight
902.22
Num H Acceptors
10
Canonical Smiles
CCC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N1)CC(C)C)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)C(C)O)C
Molecular Weight
901.490902.490
Molecular Volume
613
Molecular Weight
902.22903.07
Molecular Formula
C47H66N8O10C48H67N7O10
Molecular Formula
C47H66N8O10
Molecular Formula
C47H66N8O10
Num Rotatable Bonds
9
Num Rotatable Bonds
9
Molecular Polar Surface Area
244
Fda Maximum Daily Dose (Fdamdd)
0.1020.945
Quantitative Estimate Of Drug Likeness（Qed）
0.1740.192