ITCMDBv1
IngredientID 6895

5-desgalloylstachyurin

C34H24O22

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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: 1Target: 12Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6895
Core Entity Id
10844
Source Entity Count
1
Preferred Name
5-desgalloylstachyurin
Name En
Pubchem Id
100927666
Smiles Canonical
C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)O
Molecular Formula
C34H24O22
Molecular Weight
784.5440
Inchikey
CHBITXAMNKHJCR-VGYCLGPVSA-N
Inchi
InChI=1S/C34H24O22/c35-8-1-5-12(21(42)18(8)39)13-6(2-9(36)19(40)22(13)43)32(50)54-28(11(38)4-53-31(5)49)30-29-26(47)17-16(34(52)55-29)15(24(45)27(48)25(17)46)14-7(33(51)56-30)3-10(37)20(41)23(14)44/h1-3,11,26,28-30,35-48H,4H2/t11-,26+,28-,29+,30+/m1/s1
Isomeric Smiles
C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@H]4[C@@H]5[C@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)O
Cas Id
Ob Score
12.6407
Mol Logp
0.3561
Num H Donors
14
Num H Acceptors
22
Num Rotatable Bonds
1
Drug Likeness
0.0700
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
5-Desgalloylstachyurin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5-Desgalloylstachyurin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-Desgalloylstachyurin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-Desgalloylstachyurin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-desgalloylstachyurin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-desgalloylstachyurin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
白芍
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI SHAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Peony
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(14R,15S,19S)-14-((10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo(13.4.0.02,7)nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo(13.3.1.05,18.06,11)nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(14R,15S,19S)-14-((10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo(13.4.0.02,7)nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo(13.3.1.05,18.06,11)nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-desgalloylstachyurin
Role
alias
Source
TCMBank
Preferred
No
Name
5-desgalloylstachyurin
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM50269547
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50269547
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50269547
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM50269547
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL488110
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL488110
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL488110
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL488110
Role
alias
Source
SymMap_v2
Preferred
No
Name
D07HWB
Role
alias
Source
TCMBank
Preferred
No
Name
D07HWB
Role
alias
Source
SymMap_v2
Preferred
No
Name
PD182561
Role
alias
Source
HERB_v2
Preferred
No
Name
PD182561
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

白芍BAI SHAOCommon Peony(14R,15S,19S)-14-((10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo(13.4.0.02,7)nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo(13.3.1.05,18.06,11)nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dioneBDBM50269547CHEMBL488110D07HWBPD182561

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011516
Tcmid
5248
Tcmsp
MOL010889
Sym Map
SMIT00801
Tcm Id
117281172911730171801718117182
Pub Chem
10092766610417809
Tcmbank
TCMBANKIN038483
Etcm Ingredient
5-Desgalloylstachyurin
Itcmdb Generated
ITX-INGREDIENT-47F114E061EA

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C34H24O22/c35-8-1-5-12(21(42)18(8)39)13-6(2-9(36)19(40)22(13)43)32(50)54-28(11(38)4-53-31(5)49)30-29-26(47)17-16(34(52)55-29)15(24(45)27(48)25(17)46)14-7(33(51)56-30)3-10(37)20(41)23(14)44/h1-3,11,26,28-30,35-48H,4H2/t11-,26+,28-,29+,30+/m1/s1
Mol Wt
784.5440000000006
Mol Log P
0.3561000000000032
Version
v1,v2
In Ch Ikey
CHBITXAMNKHJCR-VGYCLGPVSA-N
Ob Score
12.64066712.6406672712.641
Suppress
0
Tcm Name
白芍
Tcm Name2
BAI SHAO
Mol2 Path
/TCM_database/2007_3d_all/05249.mol2
Reference
4695
Num Hdonors
14
Tcm Name En
Common Peony
Drug Likeness
0.07
Num Hacceptors
22
Isomeric Smiles
C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@H]4[C@@H]5[C@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)O
Molecule Weight
784.57
Canonical Smiles
C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)O
Herb Alias Names
CHEMBL488110(14R,15S,19S)-14-((10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo(13.4.0.02,7)nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo(13.3.1.05,18.06,11)nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione(14R,15S,19S)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dioneBDBM50269547PD182561
Molecular Weight
784.080
Molecular Weight
784.5 g/mol
Molecule Formula
C34H24O22
Molecular Formula
C34H24O22
Molecular Formula
C34H24O22
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.023
Quantitative Estimate Of Drug Likeness（Qed）
0.084