ITCMDBv1
IngredientID 17399

Diphylloside a

C38H48O20

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Herb: 7Ingredient: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17399
Core Entity Id
22508
Source Entity Count
1
Preferred Name
Diphylloside a
Name En
Pubchem Id
11765972
Smiles Canonical
CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O
Molecular Formula
C38H48O20
Molecular Weight
824.7820
Inchikey
WCUYANMOZSMFCP-UHFFFAOYSA-N
Inchi
InChI=1S/C38H48O20/c1-13(2)4-9-17-19(53-36-30(50)27(47)24(44)20(11-39)54-36)10-18(42)22-26(46)34(32(56-33(17)22)15-5-7-16(41)8-6-15)57-38-35(29(49)23(43)14(3)52-38)58-37-31(51)28(48)25(45)21(12-40)55-37/h4-8,10,14,20-21,23-25,27-31,35-45,47-51H,9,11-12H2,1-3H3
Isomeric Smiles
CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O
Cas Id
Ob Score
4.9622
Mol Logp
-2.4109
Num H Donors
12
Num H Acceptors
20
Num Rotatable Bonds
11
Drug Likeness
0.0900
Polar Surface Area
324.0000
Molecular Volume
487.0000
Alogp
-1.0000

Names

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

Name
Diphylloside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Diphylloside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Diphylloside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Diphylloside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
diphylloside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
淫羊藿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Epimedium wushanese
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Epimedium Herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

淫羊藿Epimedium wushaneseEpimedium Herb13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN024217
Npass
NPC280403
Tcmid
6491
Sym Map
SMIT23644
Pub Chem
11765972
Tcmbank
TCMBANKIN007453TCMBANKIN060155
Etcm Ingredient
Diphylloside A
Itcmdb Generated
ITX-INGREDIENT-17E50B4AF60CITX-INGREDIENT-CC8ABD38ADBAITX-INGREDIENT-CEC78C9B5AA0

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
-1
In Ch I
InChI=1S/C38H48O20/c1-13(2)4-9-17-19(53-36-30(50)27(47)24(44)20(11-39)54-36)10-18(42)22-26(46)34(32(56-33(17)22)15-5-7-16(41)8-6-15)57-38-35(29(49)23(43)14(3)52-38)58-37-31(51)28(48)25(45)21(12-40)55-37/h4-8,10,14,20-21,23-25,27-31,35-45,47-51H,9,11-12H2,1-3H3
Mol Wt
824.7820000000006
Smiles
CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)Oc1(O[H])c([H])c([H])c(C2=C(O[C@@]3([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])[C@]3([H])O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])O4)C(=O)c5c(c(C([H])([H ])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])O6)c([H])c5O[H])O2)c([H])c1[H]
37 Flag
37
C Count
36
Mol Log P
-2.410899999999998
N Count
0
O Count
20
P Count
0
S Count
0
Version
v2
In Ch Ikey
WCUYANMOZSMFCP-UHFFFAOYSA-N
Ob Score
4.962231
Suppress
0
Tcm Name
淫羊藿
Tcm Name2
Epimedium wushanese
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/淫羊藿/Epimedium wushanese/structure/diphylloside A.mol2
Num Hdonors
12
Tcm Name En
Epimedium Herb
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Num H Donors
12
Drug Likeness
0.09
Num Hacceptors
20
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Isomeric Smiles
CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O
Num H Acceptors
20
Canonical Smiles
CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O
Molecular Weight
824.270
Molecular Volume
487
Molecular Weight
797824.8 g/mol
Molecular Formula
C38H48O20
Molecular Formula
C36H44O20C38H48O20
Molecular Formula
C38H48O20
Num Rotatable Bonds
11
Num Rotatable Bonds
10
Molecular Polar Surface Area
324
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.090