ITCMDBv1
IngredientID 16981

Dichotomin,k

C53H77N9O11

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: 1Ingredient: 1Target: 7Links: 15
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16981
Core Entity Id
22044
Source Entity Count
1
Preferred Name
Dichotomin,k
Name En
Pubchem Id
44566560
Smiles Canonical
CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)C)C(C)CC)C(C)C)CC4=CC=C(C=C4)O)CC5=CC=C(C=C5)O
Molecular Formula
C53H77N9O11
Molecular Weight
1016.2510
Inchikey
AXYWUYLSRAOXQF-RSXLJEBHSA-N
Inchi
InChI=1S/C53H77N9O11/c1-10-30(7)43-52(72)61-24-12-14-39(61)48(68)54-32(9)45(65)57-41(28(3)4)50(70)59-44(31(8)11-2)53(73)62-25-13-15-40(62)49(69)56-37(26-33-16-20-35(63)21-17-33)46(66)55-38(27-34-18-22-36(64)23-19-34)47(67)58-42(29(5)6)51(71)60-43/h16-23,28-32,37-44,63-64H,10-15,24-27H2,1-9H3,(H,54,68)(H,55,66)(H,56,69)(H,57,65)(H,58,67)(H,59,70)(H,60,71)/t30-,31-,32+,37+,38+,39+,40+,41+,42+,43+,44+/m1/s1
Isomeric Smiles
CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=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)N[C@H](C(=O)N1)C(C)C)C)[C@H](C)CC)C(C)C)CC4=CC=C(C=C4)O)CC5=CC=C(C=C5)O
Cas Id
Ob Score
9.4498
Mol Logp
1.6963
Num H Donors
9
Num H Acceptors
11
Num Rotatable Bonds
10
Drug Likeness
0.1650
Polar Surface Area
285.0000
Molecular Volume
686.0000
Alogp
3.0000

Names

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

Name
Dichotomin,K
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dichotomin,k
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dichotomin,k
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dichotomin K
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
dichotomin,k
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL507097
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL507097
Role
alias
Source
HERB_v2
Preferred
No
Name
银柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Stellaria dichotoma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

dichotomin KCHEMBL507097银柴胡Stellaria dichotoma2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN023673
Npass
NPC795
Tcmsp
MOL007697
Sym Map
SMIT09077
Pub Chem
44566560
Tcmbank
TCMBANKIN004412TCMBANKIN020727
Etcm Ingredient
dichotomin K
Itcmdb Generated
ITX-INGREDIENT-B841DBED18E3ITX-INGREDIENT-C0840F784270

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
3
In Ch I
InChI=1S/C53H77N9O11/c1-10-30(7)43-52(72)61-24-12-14-39(61)48(68)54-32(9)45(65)57-41(28(3)4)50(70)59-44(31(8)11-2)53(73)62-25-13-15-40(62)49(69)56-37(26-33-16-20-35(63)21-17-33)46(66)55-38(27-34-18-22-36(64)23-19-34)47(67)58-42(29(5)6)51(71)60-43/h16-23,28-32,37-44,63-64H,10-15,24-27H2,1-9H3,(H,54,68)(H,55,66)(H,56,69)(H,57,65)(H,58,67)(H,59,70)(H,60,71)/t30-,31-,32+,37+,38+,39+,40+,41+,42+,43+,44+/m1/s1
Mol Wt
1016.251
Smiles
c1(O[H])c([H])c([H])c(C([H])([H])[C@]2([H])N([H])C(=O)[C@@]3([H])N(C(=O)[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])N([H])C(=O)[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C(= O)[C@]([H])(C([H])([H])[H])N([H])C(=O)[C@]([H])(C([H])([H])C([H])([H])C4([H])[H])N4C(=O)[C@]([H])([C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[H])N([H])C(=O)[C@]([H])(C([H])(C([H])([H])[H])C([H])( [H])[H])N([H])C(=O)[C@]([H])(C([H])([H])c5c([H])c([H])c(O[H])c([H])c5[H])N([H])C2=O)C([H])([H])C([H])([H])C3([H])[H])c([H])c1[H]
37 Flag
37
C Count
53
Mol Log P
1.696300000000001
N Count
9
O Count
11
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
AXYWUYLSRAOXQF-RSXLJEBHSA-N
Ob Score
9.4497648169.4497659.45
Suppress
0
Tcm Name
银柴胡
Mol2 Path
/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/银柴胡/structure/dichotomin K.mol2
Num Hdonors
9
Tcm Name En
Stellaria dichotoma
Level1 Name
2.清热药(64-64)
Level2 Name
5.清虚热药(5-5)
Num H Donors
9
Drug Likeness
0.165
Num Hacceptors
11
Level1 Name En
heat-clearing medicinal
Level2 Name En
deficiency heatclearing medicinal
Isomeric Smiles
CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=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)N[C@H](C(=O)N1)C(C)C)C)[C@H](C)CC)C(C)C)CC4=CC=C(C=C4)O)CC5=CC=C(C=C5)O
Molecule Weight
1016.39
Num H Acceptors
11
Canonical Smiles
CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)C)C(C)CC)C(C)C)CC4=CC=C(C=C4)O)CC5=CC=C(C=C5)O
Herb Alias Names
CHEMBL507097
Molecular Weight
1015.570
Molecular Volume
686
Molecular Weight
1016.39
Molecular Formula
C53H77N9O11
Molecular Formula
C53H77N9O11
Molecular Formula
C53H77N9O11
Num Rotatable Bonds
10
Num Rotatable Bonds
10
Molecular Polar Surface Area
285
Fda Maximum Daily Dose (Fdamdd)
0.887
Quantitative Estimate Of Drug Likeness（Qed）
0.165