ITCMDBv1
IngredientID 14193

Chebulin

C41H32O27

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14193
Core Entity Id
18943
Source Entity Count
1
Preferred Name
Chebulin
Name En
Pubchem Id
102004755
Smiles Canonical
C(=O)(OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)c2c([H])c(O[H])c(O[H])c(O[H])c2[H])[C@]([H])(OC(=O)C(=O)c(c([H])c(O[H])c3O[H])c(c3OC(=O)[C@]4([H])O[H])[C@@]45[H])[C@@]([H])(OC(=O)c6c([H])c(O[H])c(O[H]) c(O[H])c6[H])[C@]1([H])OC(=O)[C@]5([H])C([H])([H])C(=O)O[H])c7c([H])c(O[H])c(O[H])c(O[H])c7[H]
Molecular Formula
C41H32O27
Molecular Weight
956.6800
Inchikey
YGVHOSGNOYKRIH-FJPMMHPYSA-N
Inchi
InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30-,31+,33-,34+,41-/m0/s1
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
Cas Id
502-30-7
Ob Score
3.0137
Mol Logp
0.0179
Num H Donors
13
Num H Acceptors
26
Num Rotatable Bonds
9
Drug Likeness
0.0450
Polar Surface Area
464.0000
Molecular Volume
566.0000
Alogp
2.0000

Names

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

Name
Chebulin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Chebulin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chebulin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chebulin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chebulinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chebulinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chebulinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
chebulin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
chebulinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
chebulinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
油柑木皮; 油柑叶; 诃子; 庵摩勒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
诃子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YOU GAN MU PI; YOU GAN YE; HE ZI; AN MO LE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
EmbIic LeaffIower Bark; Emblic Leafflower Leaf; Medicine Terminalia ; Emblic Leafflower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Medicine Terminalia Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
18942-26-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
18942-26-2
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(4R,5S,7R,8R,11S,12S,13S,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(4R,5S,7R,8R,11S,12S,13S,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-31408
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-31408
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3584
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3584
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chebulinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chebulinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-62261
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-62261
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC69862
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC69862
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q-100932
Role
alias
Source
HERB_v2
Preferred
No
Name
Q-100932
Role
alias
Source
itcmdb_public
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Chebulinic Acid油柑木皮; 油柑叶; 诃子; 庵摩勒诃子YOU GAN MU PI; YOU GAN YE; HE ZI; AN MO LEEmbIic LeaffIower Bark; Emblic Leafflower Leaf; Medicine Terminalia ; Emblic LeafflowerMedicine Terminalia Fruit18942-26-22-[(4R,5S,7R,8R,11S,12S,13S,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acidAC-31408CHEBI:3584DA-62261NSC69862Q-10093214.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
18942-26-2502-30-7
Herb
HBIN020257HBIN020258
Npass
NPC7839
Tcmid
23076234053493
Tcmsp
MOL005066MOL009144
Sym Map
SMIT00222SMIT01736SMIT02539
Tcm Id
2201257835784
Pub Chem
1020047551187010441298966951335647181388577911674553425039636713845224053158107228499937814
Tcmbank
TCMBANKIN003154TCMBANKIN055400TCMBANKIN058074
Etcm Ingredient
chebulinic acid
Itcmdb Generated
ITX-INGREDIENT-502982149593ITX-INGREDIENT-7C737C369F86ITX-INGREDIENT-BFEF4175479B

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
2
In Ch I
InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30-,31+,33-,34+,41-/m0/s1
Mol Wt
956.6800000000005
Cas Id
502-30-7
Smiles
C(=O)(OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)c2c([H])c(O[H])c(O[H])c(O[H])c2[H])[C@]([H])(OC(=O)C(=O)c(c([H])c(O[H])c3O[H])c(c3OC(=O)[C@]4([H])O[H])[C@@]45[H])[C@@]([H])(OC(=O)c6c([H])c(O[H])c(O[H]) c(O[H])c6[H])[C@]1([H])OC(=O)[C@]5([H])C([H])([H])C(=O)O[H])c7c([H])c(O[H])c(O[H])c(O[H])c7[H]C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O[C@@]1([H])(C([H])([H])OC(=O)c2c([H])c(O[H])c(O[H])c(O[H])c2[H])O[C@@]([H])(OC(=O)c3c([H])c(O[H])c(O[H])c(O[H])c3[H])[C@]([H])(OC(=O)c4c(c(O[H])c(O[H])c(O[H])c4[H])[C@@]([H])([C@]([H])(O[H])C(=O)O[H]) [C@]([H])(C([H])([H])C(=O)O[H])C(=O)O5)[C@@]([H])(OC(=O)c6c([H])c([H])c(O[H])c(O[H])c6O[H])[C@@]15[H]
37 Flag
37
C Count
42
Mol Log P
0.01789999999999814
N Count
0
O Count
28
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
YGVHOSGNOYKRIH-FJPMMHPYSA-N
Ob Score
3.0137206923.014
Suppress
01
Tcm Name
油柑木皮; 油柑叶; 诃子; 庵摩勒诃子
Tcm Name2
YOU GAN MU PI; YOU GAN YE; HE ZI; AN MO LE
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/诃子/3D/chebulinic acid.mol2/TCM_database/2003_3d_all/1334.mol2
Reference
6, 658
Num Hdonors
13
Tcm Name En
EmbIic LeaffIower Bark; Emblic Leafflower Leaf; Medicine Terminalia ; Emblic LeafflowerMedicine Terminalia Fruit
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
Num H Donors
13
Drug Likeness
0.045
Num Hacceptors
26
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
Molecule Weight
280.449956.688|956.72
Num H Acceptors
28
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
Herb Alias Names
Chebulinic acid18942-26-2NSC69862CHEBI:3584AC-31408DA-62261Q-1009322-[(4R,5S,7R,8R,11S,12S,13S,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid
Molecular Weight
984.110
Molecular Volume
566
Molecular Weight
280.45985
Molecule Formula
C18H32O2C41H32O27|C41H34O28
Molecular Formula
C42H32O28
Molecular Formula
C18H32O2C41H34O28C42H32O28
Molecular Formula
C41H32O27
Num Rotatable Bonds
9
Link Ingredient Id
222.0
Num Rotatable Bonds
12
Molecular Polar Surface Area
464
Fda Maximum Daily Dose (Fdamdd)
0.017
Quantitative Estimate Of Drug Likeness（Qed）
0.041