ITCMDBv1
IngredientID 36057

Typhaneoside

C34H42O20

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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: 8Ingredient: 1Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36057
Core Entity Id
43268
Source Entity Count
1
Preferred Name
Typhaneoside
Name En
Pubchem Id
14353383
Smiles Canonical
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O
Molecular Formula
C34H42O20
Molecular Weight
770.6900
Inchikey
POMAQDQEVHXLGT-QDYYQVSOSA-N
Inchi
InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3/t10-,11-,18+,20-,21-,22+,24+,25+,26-,27+,28+,31+,32+,33-,34-/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(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-2.5323
Num H Donors
11
Num H Acceptors
20
Num Rotatable Bonds
9
Drug Likeness
0.1070
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Typhaneoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Typhaneoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Typhaneoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Typhaneoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
typhaneoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
104472-68-6
Role
alias
Source
HERB_v2
Preferred
No
Name
104472-68-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-((O-6-Deoxy-a-L-mannopyrosanosyl-(1-2)-O-(6-deoxy-a-L-mannopyranosyl-(1-6))-ss-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-((O-6-Deoxy-a-L-mannopyrosanosyl-(1-2)-O-(6-deoxy-a-L-mannopyranosyl-(1-6))-ss-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037514873
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037514873
Role
alias
Source
HERB_v2
Preferred
No
Name
CCG-270457
Role
alias
Source
HERB_v2
Preferred
No
Name
CCG-270457
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:191968
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:191968
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL450526
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL450526
Role
alias
Source
itcmdb_public
Preferred
No
Name
EX-A8003M
Role
alias
Source
HERB_v2
Preferred
No
Name
EX-A8003M
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N0712
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N0712
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12112350
Role
alias
Source
TCMBank
Preferred
No
Name
Typhaneoside
Role
alias
Source
TCMBank
Preferred
No
Name
s9076
Role
alias
Source
HERB_v2
Preferred
No
Name
s9076
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

104472-68-63-((O-6-Deoxy-a-L-mannopyrosanosyl-(1-2)-O-(6-deoxy-a-L-mannopyranosyl-(1-6))-ss-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-oneAKOS037514873CCG-270457CHEBI:191968CHEMBL450526EX-A8003MHY-N0712LMPK12112350s9076

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN047427
Npass
NPC116990
Tcmid
22138
Sym Map
SMIT18116
Tcm Id
24178
Pub Chem
143533834425936544566503
Tcmbank
TCMBANKIN027673
Etcm Ingredient
Typhaneoside
Itcmdb Generated
ITX-INGREDIENT-1C787FAA2351

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3/t10-,11-,18+,20-,21-,22+,24+,25+,26-,27+,28+,31+,32+,33-,34-/m0/s1
Mol Wt
770.6900000000009
Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O
Mol Log P
-2.532299999999998
Version
v1,v2
In Ch Ikey
POMAQDQEVHXLGT-QDYYQVSOSA-N
Suppress
0
Num Hdonors
11
Drug Likeness
0.107
Num Hacceptors
20
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(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O
Herb Alias Names
104472-68-63-((O-6-Deoxy-a-L-mannopyrosanosyl-(1-2)-O-(6-deoxy-a-L-mannopyranosyl-(1-6))-ss-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-oneCHEMBL450526EX-A8003MCHEBI:191968HY-N0712s9076AKOS037514873CCG-270457
Molecular Weight
770.230
Molecular Weight
770.7 g/mol
Molecular Formula
C34H42O20
Molecular Formula
C34H42O20
Molecular Formula
C34H42O20
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.107