ITCMDBv1
IngredientID 19275

Floratheasaponin a

C58H90O26

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

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19275
Core Entity Id
24603
Source Entity Count
1
Preferred Name
Floratheasaponin a
Name En
Pubchem Id
44566564
Smiles Canonical
CC=CC(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C
Molecular Formula
C58H90O26
Molecular Weight
1203.3320
Inchikey
YCWNKKDUUPMSGQ-WCSQLQBOSA-N
Inchi
InChI=1S/C58H90O26/c1-10-11-34(65)80-46-47(77-24(2)61)58(23-60)26(18-53(46,3)4)25-12-13-31-55(7)16-15-33(54(5,6)30(55)14-17-56(31,8)57(25,9)19-32(58)64)79-52-45(84-50-40(71)38(69)37(68)29(20-59)78-50)42(41(72)43(82-52)48(73)74)81-51-44(36(67)28(63)22-76-51)83-49-39(70)35(66)27(62)21-75-49/h10-12,26-33,35-47,49-52,59-60,62-64,66-72H,13-23H2,1-9H3,(H,73,74)/b11-10-/t26-,27+,28-,29+,30?,31+,32+,33-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,49-,50-,51-,52+,55-,56+,57+,58-/m0/s1
Isomeric Smiles
C/C=C\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C
Cas Id
Ob Score
Mol Logp
-1.5812
Num H Donors
13
Num H Acceptors
25
Num Rotatable Bonds
14
Drug Likeness
0.0400
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Floratheasaponin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Floratheasaponin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Floratheasaponin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Floratheasaponin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
普洱茶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PU ER CHA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Assam Tea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
865855-20-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
865855-20-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL501291
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL501291
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

普洱茶PU ER CHAAssam Tea865855-20-5CHEMBL501291

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN026587
Npass
NPC312650
Tcmid
7831
Pub Chem
44566564
Tcmbank
TCMBANKIN043198
Etcm Ingredient
Floratheasaponin A
Itcmdb Generated
ITX-INGREDIENT-AFE96A930E07

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C58H90O26/c1-10-11-34(65)80-46-47(77-24(2)61)58(23-60)26(18-53(46,3)4)25-12-13-31-55(7)16-15-33(54(5,6)30(55)14-17-56(31,8)57(25,9)19-32(58)64)79-52-45(84-50-40(71)38(69)37(68)29(20-59)78-50)42(41(72)43(82-52)48(73)74)81-51-44(36(67)28(63)22-76-51)83-49-39(70)35(66)27(62)21-75-49/h10-12,26-33,35-47,49-52,59-60,62-64,66-72H,13-23H2,1-9H3,(H,73,74)/b11-10-/t26-,27+,28-,29+,30?,31+,32+,33-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,49-,50-,51-,52+,55-,56+,57+,58-/m0/s1
Mol Wt
1203.332
Mol Log P
-1.581199999999984
In Ch Ikey
YCWNKKDUUPMSGQ-WCSQLQBOSA-N
Tcm Name
普洱茶
Tcm Name2
PU ER CHA
Mol2 Path
/TCM_database/2007_3d_all/07832.mol2
Reference
4537
Num Hdonors
13
Tcm Name En
Assam Tea
Drug Likeness
0.04
Num Hacceptors
25
Isomeric Smiles
C/C=C\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C
Canonical Smiles
CC=CC(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C
Herb Alias Names
CHEMBL501291865855-20-5
Molecular Weight
1202.570
Molecular Weight
1203.3 g/mol
Molecular Formula
C58H90O26
Molecular Formula
C58H90O26
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.125
Quantitative Estimate Of Drug Likeness（Qed）
0.040