ITCMDBv1
IngredientID 14170

Chaohuoside a

C45H56O23

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

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Herb: 6Ingredient: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14170
Core Entity Id
18918
Source Entity Count
1
Preferred Name
Chaohuoside a
Name En
Pubchem Id
6324913
Smiles Canonical
c1(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(OC(c3c([H])c([H])c(OC([H])([H])[H])c([H])c3[H])=C(O[ C@@]4([H])[C@]([H])(O[H])[C@]([H])(O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(OC(C([H])([H])C([H])([H])[H])=O)[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])O5)[C@@]([H])(OC(=O)C([H])([H])[H])[C @]([H])(C([H])([H])[H])O4)C6=O)c6c(O[H])c1[H]
Molecular Formula
C45H56O23
Molecular Weight
964.9200
Inchikey
FLAHBCCEDHEPGQ-WSLNNRMUSA-N
Inchi
InChI=1S/C45H56O23/c1-17(2)8-13-24-26(63-43-34(55)32(53)30(51)27(15-46)64-43)14-25(50)29-31(52)41(38(66-39(24)29)22-9-11-23(58-7)12-10-22)67-45-36(57)42(37(18(3)60-45)61-20(5)48)68-44-35(56)33(54)40(62-21(6)49)28(65-44)16-59-19(4)47/h8-12,14,18,27-28,30,32-37,40,42-46,50-51,53-57H,13,15-16H2,1-7H3/t18-,27+,28+,30+,32-,33+,34+,35+,36+,37+,40+,42-,43+,44-,45-/m0/s1
Isomeric Smiles
C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)OC(=O)C)O)O)OC(=O)C
Cas Id
Ob Score
3.0160
Mol Logp
-0.3955
Num H Donors
8
Num H Acceptors
23
Num Rotatable Bonds
15
Drug Likeness
0.0550
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Chaohuoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chaohuoside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chaohuoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Chaohuoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chaohuoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
朝鲜淫羊藿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHAO XIAN YIN YANG HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Korean Epimedium
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

朝鲜淫羊藿CHAO XIAN YIN YANG HUOKorean Epimedium

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN020230
Npass
NPC164609
Tcmid
3480
Tcmsp
MOL005234
Sym Map
SMIT07019SMIT14627
Pub Chem
6324913
Tcmbank
TCMBANKIN055396
Etcm Ingredient
Chaohuoside A
Itcmdb Generated
ITX-INGREDIENT-69AD8F89397AITX-INGREDIENT-B727CBA365E7

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C45H56O23/c1-17(2)8-13-24-26(63-43-34(55)32(53)30(51)27(15-46)64-43)14-25(50)29-31(52)41(38(66-39(24)29)22-9-11-23(58-7)12-10-22)67-45-36(57)42(37(18(3)60-45)61-20(5)48)68-44-35(56)33(54)40(62-21(6)49)28(65-44)16-59-19(4)47/h8-12,14,18,27-28,30,32-37,40,42-46,50-51,53-57H,13,15-16H2,1-7H3/t18-,27+,28+,30+,32-,33+,34+,35+,36+,37+,40+,42-,43+,44-,45-/m0/s1
Mol Wt
964.9200000000003
Smiles
c1(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(OC(c3c([H])c([H])c(OC([H])([H])[H])c([H])c3[H])=C(O[ C@@]4([H])[C@]([H])(O[H])[C@]([H])(O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(OC(C([H])([H])C([H])([H])[H])=O)[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])O5)[C@@]([H])(OC(=O)C([H])([H])[H])[C @]([H])(C([H])([H])[H])O4)C6=O)c6c(O[H])c1[H]
Mol Log P
-0.3954999999999961
Version
v1,v2
In Ch Ikey
FLAHBCCEDHEPGQ-WSLNNRMUSA-N
Ob Score
3.0163.01606016
Suppress
1
Tcm Name
朝鲜淫羊藿
Tcm Name2
CHAO XIAN YIN YANG HUO
Mol2 Path
/TCM_database/2003_3d_all/1325.mol2
Reference
357
Num Hdonors
8
Tcm Name En
Korean Epimedium
Drug Likeness
0.055
Num Hacceptors
23
Isomeric Smiles
C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)OC(=O)C)O)O)OC(=O)C
Molecule Weight
979.04
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)OC)O)OC6C(C(C(C(O6)COC(=O)C)OC(=O)C)O)O)OC(=O)C
Molecular Weight
978.340
Molecule Formula
C45H56O23
Molecular Formula
C46H58O23
Molecular Formula
C46H58O23
Molecular Formula
C45H56O23
Num Rotatable Bonds
15
Link Ingredient Id
7019.0
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.053