ITCMDBv1
IngredientID 19374

Forsythiaside

C29H36O15

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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: 9Ingredient: 1Reference: 3Target: 4Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19374
Core Entity Id
24715
Source Entity Count
1
Preferred Name
Forsythiaside
Name En
Pubchem Id
5281773
Smiles Canonical
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O
Molecular Formula
C29H36O15
Molecular Weight
624.5920
Inchikey
DTOUWTJYUCZJQD-UJERWXFOSA-N
Inchi
InChI=1S/C29H36O15/c1-13-22(35)23(36)25(38)29(42-13)41-12-20-27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)24(37)26(39)28(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29+/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)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O
Cas Id
79916-77-1
Ob Score
3.0486
Mol Logp
-1.0159
Num H Donors
9
Num H Acceptors
15
Num Rotatable Bonds
10
Drug Likeness
0.0870
Polar Surface Area
245.0000
Molecular Volume
382.0000
Alogp
0.0000

Names

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

Name
Forsythiaside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Forsythiaside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Forsythiaside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Forsythiaside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Forsythoside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Forsythoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Forsythoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
forsythiaside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
forsythiaside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
forsythoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
连翘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
连翘;朝鲜连翘;干地黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIAN QIAO;CHAO XIAN LIAN QIAO;GAN DI HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Forsythia suspense
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Weeping Forsythia;Korean Forsythia*;Adhesive Rehmannia Dried Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
79916-77-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
79916-77-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5160
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5160
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL504363
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL504363
Role
alias
Source
itcmdb_public
Preferred
No
Name
Forsythiaside
Role
alias
Source
HERB_v2
Preferred
No
Name
Forsythiaside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Forsythiaside A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Forsythiaside A
Role
alias
Source
HERB_v2
Preferred
No
Name
Forsythoside A
Role
alias
Source
HERB_v2
Preferred
No
Name
Forsythoside A
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-729638
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-729638
Role
alias
Source
itcmdb_public
Preferred
No
Name
OUH5BQ893P
Role
alias
Source
HERB_v2
Preferred
No
Name
OUH5BQ893P
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-OUH5BQ893P
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-OUH5BQ893P
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
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
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Forsythoside A连翘连翘;朝鲜连翘;干地黄LIAN QIAO;CHAO XIAN LIAN QIAO;GAN DI HUANGForsythia suspenseWeeping Forsythia;Korean Forsythia*;Adhesive Rehmannia Dried Root79916-77-1CHEBI:5160CHEMBL504363Forsythiaside ANSC-729638OUH5BQ893PUNII-OUH5BQ893P[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
79916-77-1
Herb
HBIN026690HBIN026699
Npass
NPC105610NPC184436
Tcmid
287877923
Tcmsp
MOL003331
Sym Map
SMIT05419SMIT15410
Tcm Id
4322
Pub Chem
5281773
Tcmbank
TCMBANKIN020493TCMBANKIN020754TCMBANKIN052948TCMBANKIN060272
Etcm Ingredient
forsythiaside
Itcmdb Generated
ITX-INGREDIENT-12EC66932E52ITX-INGREDIENT-87A13F3BE6C3ITX-INGREDIENT-AF82A08663BDITX-INGREDIENT-B5FFC01F615FITX-INGREDIENT-E35A35C82503

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
0
In Ch I
InChI=1S/C29H36O15/c1-13-22(35)23(36)25(38)29(42-13)41-12-20-27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)24(37)26(39)28(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29+/m0/s1
Mol Wt
624.5920000000006
Cas Id
79916-77-1
Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O[C@@]1([H])(C([H])([H])O[C@@]([H])(O[C@@]([H])(C([H])([H])[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@]2([H])O[H])O[C@@]([H])(OC([H])([H])C([H])([H])c3c([H])c(O[H])c(O[H])c([H])c3[H])[C@]([H])(O[H])[C@@]([H] )(O[H])[C@]1([H])OC(=O)\C([H])=C([H])\c(c([H])c(O[H])c(O[H])c4[H])c4[H][C@@]1([H])(O[H])[C@]([H])(OC(=O)\C([H])=C([H])\c2c([H])c(O[H])c(O[H])c([H])c2[H])[C@@]([H])(C([H])([H])O[C@@]3([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O3)O[C@@]([H] )(OC([H])([H])C([H])([H])c4c([H])c(O[H])c(O[H])c([H])c4[H])[C@]1([H])O[H][C@]1([H])(OC(=O)\C([H])=C([H])\c2c([H])c([H])c(O[H])c(O[H])c2[H])[C@@]([H])(C([H])([H])O[C@]([H])(O[C@@]3([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])O[C@@]([H])(OC([H])([H])C([H ])(c4c([H])c(O[H])c(O[H])c([H])c4[H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]
37 Flag
37
C Count
29
Mol Log P
-1.0159
N Count
0
O Count
15
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
DTOUWTJYUCZJQD-UJERWXFOSA-N
Ob Score
3.0485898553.048593.049
Suppress
0
Tcm Name
连翘连翘;朝鲜连翘;干地黄
Tcm Name2
LIAN QIAO;CHAO XIAN LIAN QIAO;GAN DI HUANG
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/连翘/structure/forsythiaside.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/连翘/structure/forsythoside A.mol2/TCM_database/2003_3d_all/3127.mol2
Reference
2, 47, 658, 1639, 1640, 1641, 1642, 5508
Num Hdonors
9
Tcm Name En
Forsythia suspenseWeeping Forsythia;Korean Forsythia*;Adhesive Rehmannia Dried Root
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
9
Drug Likeness
0.087
Num Hacceptors
15
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
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)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O
Molecule Weight
624.65
Num H Acceptors
15
Canonical Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O
Herb Alias Names
Forsythoside A79916-77-1Forsythiaside AUNII-OUH5BQ893POUH5BQ893PCHEMBL504363[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoateNSC-729638CHEBI:5160
Molecular Weight
624.210
Molecular Volume
382391
Molecular Weight
624.6 g/mol625
Molecule Formula
C29H36O15
Molecular Formula
C29H36O15
Molecular Formula
C29H36O15
Molecular Formula
C29H36O15
Num Rotatable Bonds
10
Num Rotatable Bonds
11
Molecular Polar Surface Area
245
Fda Maximum Daily Dose (Fdamdd)
0.013
Quantitative Estimate Of Drug Likeness（Qed）
0.087