ITCMDBv1
IngredientID 9718

Escin

C55H86O24

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Herb: 6Ingredient: 1Target: 12Links: 19
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9718
Core Entity Id
13970
Source Entity Count
1
Preferred Name
Escin
Name En
Pubchem Id
101997987
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)\C(\C([H])([H])[H])=C([H])/C([H])([H])[H])[C@@]2(OC(=O )C([H])([H])[H])[H])[C@@]2(C([H])([H])O[H])[C@@](O[H])([H])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@@]1([H])O[C@@ ]6([H])[C@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O7)[C@@]([H])(O[H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])( C([H])([H])O[H])O8)[C@@]([H])(C(=O)O[H])O6
Molecular Formula
C55H86O24
Molecular Weight
1131.2690
Inchikey
AXNVHPCVMSNXNP-IVKVKCDBSA-N
Inchi
InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10+/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1
Isomeric Smiles
C/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(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C
Cas Id
Ob Score
1.8350
Mol Logp
-1.3211
Num H Donors
13
Num H Acceptors
23
Num Rotatable Bonds
14
Drug Likeness
0.0420
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Aesci
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aesci
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aescin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aescin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aescin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aescin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Escin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Escin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Escin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Escin IIIa
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Escin IIIa
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Escin Ia
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Escin Ia
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Escin ia
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Escin ia
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Escin iiia
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Escin iiia
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
aescin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
escin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
七叶树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
娑罗子;七叶树;欧洲七叶树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QI YE SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SUO LUO ZI;QI YE SHU;OU ZHOU QI YE SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Buckeye
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Wilson Buckeye Seed;Chinese Buckeye;Horsechestnut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6R)-6-[[(4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,4S,5R,6R)-6-[[(4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
11072-93-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
11072-93-8
Role
alias
Source
HERB_v2
Preferred
No
Name
123748-68-5
Role
alias
Source
HERB_v2
Preferred
No
Name
123748-68-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
26339-90-2
Role
alias
Source
HERB_v2
Preferred
No
Name
26339-90-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
6805-41-0
Role
alias
Source
HERB_v2
Preferred
No
Name
6805-41-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AESCIN IA
Role
alias
Source
itcmdb_public
Preferred
No
Name
AESCIN IA
Role
alias
Source
HERB_v2
Preferred
No
Name
AESCINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
AESCINE
Role
alias
Source
HERB_v2
Preferred
No
Name
Acid glycosides
Role
alias
Source
TCMBank
Preferred
No
Name
Aescin
Role
alias
Source
HERB_v2
Preferred
No
Name
Aescin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aescin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Aescin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aescin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aescin B
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1159567
Role
alias
Source
TCMBank
Preferred
No
Name
Escin
Role
alias
Source
HERB_v2
Preferred
No
Name
Escin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Escin alpha-escin
Role
alias
Source
HERB_v2
Preferred
No
Name
Escin alpha-escin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flogencyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Flogencyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
LB5DJT9FIW
Role
alias
Source
HERB_v2
Preferred
No
Name
LB5DJT9FIW
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00076054
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00076054
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002695979
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002695979
Role
alias
Source
HERB_v2
Preferred
No
Name
QYK0D6H79O
Role
alias
Source
HERB_v2
Preferred
No
Name
QYK0D6H79O
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000127404
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000127404
Role
alias
Source
itcmdb_public
Preferred
No
Name
aesci
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Escin
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Escin
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Aescin
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Aescin
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Escin
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Escin
Role
alias
Source
HERB_v2
Preferred
No
Name
escin
Role
alias
Source
TCMBank
Preferred
No
Name
escin Ib
Role
alias
Source
itcmdb_public
Preferred
No
Name
escin Ib
Role
alias
Source
HERB_v2
Preferred
No
Name
escin _qt
Role
alias
Source
TCMBank
Preferred
No
Name
escin ia
Role
alias
Source
TCMBank
Preferred
No
Name
escin iiia
Role
alias
Source
TCMBank
Preferred
No
Name
escin-Ia
Role
alias
Source
HERB_v2
Preferred
No
Name
escin-Ia
Role
alias
Source
itcmdb_public
Preferred
No
Name
saponins
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

AesciAescinEscin IIIaEscin Ia七叶树娑罗子;七叶树;欧洲七叶树QI YE SHUSUO LUO ZI;QI YE SHU;OU ZHOU QI YE SHUChinese BuckeyeWilson Buckeye Seed;Chinese Buckeye;Horsechestnut(2S,3S,4S,5R,6R)-6-[[(4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid11072-93-8123748-68-526339-90-26805-41-0AESCIN IAAESCINEAcid glycosidesAescin AAescin BCHEMBL1159567Escin alpha-escinFlogencylLB5DJT9FIWMFCD00076054MLS002695979QYK0D6H79OSMR000127404alpha-Escinbeta-Aescinbeta-Escinescin Ibescin _qtescin-Iasaponins

Cross References

Trusted external identifiers retained for this final record.

Cas
6805-41-0
Herb
HBIN014753HBIN014755HBIN025744HBIN025751HBIN025753
Npass
NPC276406NPC280029NPC9470
Tcmid
3275066073607361
Tcmsp
MOL010898MOL010899
Sym Map
SMIT00310SMIT11867
Tcm Id
154321592715950159511595218980189811898218983243982439924400244017137
Pub Chem
101997987118705454123134563133640184138454862162110244413535344190345552596148658638547364760306476031
Tcmbank
TCMBANKIN047063TCMBANKIN048467TCMBANKIN055006TCMBANKIN059380
Etcm Ingredient
AescinEscin IIIaEscin Iaescin
Itcmdb Generated
ITX-INGREDIENT-2468AD6FA3E1ITX-INGREDIENT-284279AEE403ITX-INGREDIENT-2C8C3C52BC35ITX-INGREDIENT-62289A7DC974ITX-INGREDIENT-FE8F6597072B

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10+/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10+/t26-,27+,28+,29+,30+,31+,32-,33+,34-,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10+/t26?,27-,28-,29?,30?,31-,32?,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43?,44+,47+,48-,49-,51?,52-,53?,54-,55?/m1/s1InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1
Mol Wt
1131.269000000001
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)\C(\C([H])([H])[H])=C([H])/C([H])([H])[H])[C@@]2(OC(=O )C([H])([H])[H])[H])[C@@]2(C([H])([H])O[H])[C@@](O[H])([H])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@@]1([H])O[C@@ ]6([H])[C@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O7)[C@@]([H])(O[H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])( C([H])([H])O[H])O8)[C@@]([H])(C(=O)O[H])O6CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C
Mol Log P
-1.321099999999984
Version
v1,v2
In Ch Ikey
AXNVHPCVMSNXNP-IVKVKCDBSA-NAXNVHPCVMSNXNP-OXPBSUTMSA-NAXNVHPCVMSNXNP-QTIXRGSNSA-NAXNVHPCVMSNXNP-YSYFQUGBSA-N
Ob Score
1.8351.83535043918.318.30037518.30037546
Suppress
0
Tcm Name
七叶树娑罗子;七叶树;欧洲七叶树
Tcm Name2
QI YE SHUSUO LUO ZI;QI YE SHU;OU ZHOU QI YE SHU
Mol2 Path
/TCM_database/2003_3d_all/203.mol2/TCM_database/2007_3d_all/07361.mol2/TCM_database/2007_3d_all/07362.mol2
Reference
25783528658
Num Hdonors
13
Tcm Name En
Chinese BuckeyeWilson Buckeye Seed;Chinese Buckeye;Horsechestnut
Drug Likeness
0.042
Num Hacceptors
23
Isomeric Smiles
C/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(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)CC/C=C(\C)/C(=O)OC1[C@@H](C2([C@@H](C[C@@]3(C(=CCC4C3(CCC5C4(CCC([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C2CC1(C)C)C)O)CO)OC(=O)CC/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(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)CC/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(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C
Molecule Weight
1131.41630.95
Canonical Smiles
CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C
Herb Alias Names
Escinbeta-EscinAescin6805-41-0AESCINE11072-93-8MLS002695979MFCD00076054SMR000127404(2S,3S,4S,5R,6R)-6-[[(4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
Molecular Weight
1114.5601130.550
Molecular Weight
1131.3 g/mol
Molecule Formula
C55H86O24
Molecular Formula
C55H86O23C55H86O24
Molecular Formula
C55H86O24
Molecular Formula
C55H86O24
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.0310.9250.9430.974
Quantitative Estimate Of Drug Likeness（Qed）
0.0420.049