ITCMDBv1
IngredientID 27165

Nasunin

C42H47ClO23

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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
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27165
Core Entity Id
33380
Source Entity Count
1
Preferred Name
Nasunin
Name En
Pubchem Id
154723842
Smiles Canonical
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O)OC(=O)C=CC7=CC=C(C=C7)O.[Cl-]
Molecular Formula
C42H47ClO23
Molecular Weight
955.2680
Inchikey
OUUYNFWYLXMNQZ-YJIPZLSKSA-N
Inchi
InChI=1S/C42H46O23.ClH/c1-15-38(65-28(48)7-4-16-2-5-18(44)6-3-16)34(54)37(57)40(59-15)58-14-27-31(51)33(53)36(56)42(64-27)62-25-12-20-23(60-39(25)17-8-21(46)29(49)22(47)9-17)10-19(45)11-24(20)61-41-35(55)32(52)30(50)26(13-43)63-41;/h2-12,15,26-27,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49);1H/t15-,26+,27+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+;/m0./s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O)OC(=O)/C=C/C7=CC=C(C=C7)O.[Cl-]
Cas Id
Ob Score
Mol Logp
-4.6136
Num H Donors
14
Num H Acceptors
22
Num Rotatable Bonds
12
Drug Likeness
0.0270
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Nasunin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nasunin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nasunin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
nasunin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
28463-30-1
Role
alias
Source
HERB_v2
Preferred
No
Name
28463-30-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040751522
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040751522
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0159689
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0159689
Role
alias
Source
HERB_v2
Preferred
No
Name
G18174
Role
alias
Source
HERB_v2
Preferred
No
Name
G18174
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9396
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N9396
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

28463-30-1AKOS040751522CS-0159689G18174HY-N9396

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN036384
Tcmid
15281
Pub Chem
1547238425320022
Tcmbank
TCMBANKIN013622
Etcm Ingredient
Nasunin
Itcmdb Generated
ITX-INGREDIENT-9762AAE3CC30

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C42H46O23.ClH/c1-15-38(65-28(48)7-4-16-2-5-18(44)6-3-16)34(54)37(57)40(59-15)58-14-27-31(51)33(53)36(56)42(64-27)62-25-12-20-23(60-39(25)17-8-21(46)29(49)22(47)9-17)10-19(45)11-24(20)61-41-35(55)32(52)30(50)26(13-43)63-41;/h2-12,15,26-27,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49);1H/t15-,26+,27+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+;/m0./s1
Mol Wt
955.2680000000008
Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O)OC(=O)C=CC7=CC=C(C=C7)O.[Cl-]
Mol Log P
-4.613599999999991
In Ch Ikey
OUUYNFWYLXMNQZ-YJIPZLSKSA-N
Num Hdonors
14
Drug Likeness
0.027
Num Hacceptors
22
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O)OC(=O)/C=C/C7=CC=C(C=C7)O.[Cl-]
Canonical Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O)OC(=O)C=CC7=CC=C(C=C7)O.[Cl-]
Herb Alias Names
28463-30-1HY-N9396AKOS040751522CS-0159689G18174
Molecular Weight
932.390
Molecular Weight
955.3 g/mol
Molecular Formula
C43H64O22
Molecular Formula
C42H47ClO23
Molecular Formula
C42H47ClO23
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.047
Quantitative Estimate Of Drug Likeness（Qed）
0.069