ITCMDBv1
IngredientID 34883

Terchebulin

C48H28O30

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Relationship Network

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Herb: 2Ingredient: 1Target: 2Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34883
Core Entity Id
41960
Source Entity Count
1
Preferred Name
Terchebulin
Name En
Pubchem Id
16175789
Smiles Canonical
C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C9C(=CC(=C2O)OC2=C(C(=C(C=C2C(=O)O1)O)O)O)C(=O)O8)O)O)O)O)O
Molecular Formula
C48H28O30
Molecular Weight
1084.7220
Inchikey
XLTUFSWXCLUYIA-UHFFFAOYSA-N
Inchi
InChI=1S/C48H28O30/c49-12-1-7-18(30(58)25(12)53)19-8(2-13(50)26(54)31(19)59)45(67)78-41-40(77-44(7)66)37-17(73-48(41)70)6-71-42(64)11-4-15(52)28(56)34(62)36(11)72-16-5-10-21-23-24(47(69)76-38(21)29(16)57)22(33(61)35(63)39(23)75-46(10)68)20-9(43(65)74-37)3-14(51)27(55)32(20)60/h1-5,17,37,40-41,48-63,70H,6H2
Isomeric Smiles
C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C9C(=CC(=C2O)OC2=C(C(=C(C=C2C(=O)O1)O)O)O)C(=O)O8)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
2.3783
Num H Donors
16
Num H Acceptors
30
Num Rotatable Bonds
0
Drug Likeness
0.0340
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Terchebulin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Terchebulin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Terchebulin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Terchebulin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Terchebulin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Terchebulin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
诃子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HE ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Medicine Terminalia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
132854-40-1
Role
alias
Source
HERB_v2
Preferred
No
Name
132854-40-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5,6,14,20,21,22,25,26,27,38,39,40,43,44,55-hexadecahydroxy-2,10,13,16,31,34,46,53-octaoxaundecacyclo[46.7.1.0(3),?.0(1)(2),(3)(3).0(1)?,(3)(2).0(1)?,(2)(3).0(2)?,(2)?.0(3)?,?(1).0?(2),?(1).0??,??.0??,??]hexapentaconta-1(55),3(8),4,6,18(23),19,21,24(29),25,27,36(41),37,39,42,44,48(56),49(54),50-octadecaene-9,17,30,35,47,52-hexone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5,6,14,20,21,22,25,26,27,38,39,40,43,44,55-hexadecahydroxy-2,10,13,16,31,34,46,53-octaoxaundecacyclo[46.7.1.0(3),?.0(1)(2),(3)(3).0(1)?,(3)(2).0(1)?,(2)(3).0(2)?,(2)?.0(3)?,?(1).0?(2),?(1).0??,??.0??,??]hexapentaconta-1(55),3(8),4,6,18(23),19,21,24(29),25,27,36(41),37,39,42,44,48(56),49(54),50-octadecaene-9,17,30,35,47,52-hexone
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5,6,14,20,21,22,25,26,27,38,39,40,43,44,55-hexadecahydroxy-2,10,13,16,31,34,46,53-octaoxaundecacyclo[46.7.1.03,8.012,33.015,32.018,23.024,29.036,41.042,51.045,50.049,54]hexapentaconta-1(55),3,5,7,18,20,22,24,26,28,36,38,40,42,44,48(56),49(54),50-octadecaene-9,17,30,35,47,52-hexone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5,6,14,20,21,22,25,26,27,38,39,40,43,44,55-hexadecahydroxy-2,10,13,16,31,34,46,53-octaoxaundecacyclo[46.7.1.03,8.012,33.015,32.018,23.024,29.036,41.042,51.045,50.049,54]hexapentaconta-1(55),3,5,7,18,20,22,24,26,28,36,38,40,42,44,48(56),49(54),50-octadecaene-9,17,30,35,47,52-hexone
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

诃子HE ZIMedicine Terminalia132854-40-14,5,6,14,20,21,22,25,26,27,38,39,40,43,44,55-hexadecahydroxy-2,10,13,16,31,34,46,53-octaoxaundecacyclo[46.7.1.0(3),?.0(1)(2),(3)(3).0(1)?,(3)(2).0(1)?,(2)(3).0(2)?,(2)?.0(3)?,?(1).0?(2),?(1).0??,??.0??,??]hexapentaconta-1(55),3(8),4,6,18(23),19,21,24(29),25,27,36(41),37,39,42,44,48(56),49(54),50-octadecaene-9,17,30,35,47,52-hexone4,5,6,14,20,21,22,25,26,27,38,39,40,43,44,55-hexadecahydroxy-2,10,13,16,31,34,46,53-octaoxaundecacyclo[46.7.1.03,8.012,33.015,32.018,23.024,29.036,41.042,51.045,50.049,54]hexapentaconta-1(55),3,5,7,18,20,22,24,26,28,36,38,40,42,44,48(56),49(54),50-octadecaene-9,17,30,35,47,52-hexone

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN045936
Npass
NPC102907
Tcmid
20954
Sym Map
SMIT17863
Tcm Id
571
Pub Chem
1617578916175790
Tcmbank
TCMBANKIN047866
Etcm Ingredient
Terchebulin
Itcmdb Generated
ITX-INGREDIENT-757E0195453D

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C48H28O30/c49-12-1-7-18(30(58)25(12)53)19-8(2-13(50)26(54)31(19)59)45(67)78-41-40(77-44(7)66)37-17(73-48(41)70)6-71-42(64)11-4-15(52)28(56)34(62)36(11)72-16-5-10-21-23-24(47(69)76-38(21)29(16)57)22(33(61)35(63)39(23)75-46(10)68)20-9(43(65)74-37)3-14(51)27(55)32(20)60/h1-5,17,37,40-41,48-63,70H,6H2
Mol Wt
1084.722
Mol Log P
2.378300000000004
Version
v1,v2
In Ch Ikey
XLTUFSWXCLUYIA-UHFFFAOYSA-N
Suppress
0
Tcm Name
诃子
Tcm Name2
HE ZI
Mol2 Path
/TCM_database/2007_3d_all/20970.mol2
Reference
660
Num Hdonors
16
Tcm Name En
Medicine Terminalia
Drug Likeness
0.034
Num Hacceptors
30
Isomeric Smiles
C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C9C(=CC(=C2O)OC2=C(C(=C(C=C2C(=O)O1)O)O)O)C(=O)O8)O)O)O)O)O
Canonical Smiles
C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C9C(=CC(=C2O)OC2=C(C(=C(C=C2C(=O)O1)O)O)O)C(=O)O8)O)O)O)O)O
Herb Alias Names
132854-40-14,5,6,14,20,21,22,25,26,27,38,39,40,43,44,55-hexadecahydroxy-2,10,13,16,31,34,46,53-octaoxaundecacyclo[46.7.1.03,8.012,33.015,32.018,23.024,29.036,41.042,51.045,50.049,54]hexapentaconta-1(55),3,5,7,18,20,22,24,26,28,36,38,40,42,44,48(56),49(54),50-octadecaene-9,17,30,35,47,52-hexone4,5,6,14,20,21,22,25,26,27,38,39,40,43,44,55-hexadecahydroxy-2,10,13,16,31,34,46,53-octaoxaundecacyclo[46.7.1.0(3),?.0(1)(2),(3)(3).0(1)?,(3)(2).0(1)?,(2)(3).0(2)?,(2)?.0(3)?,?(1).0?(2),?(1).0??,??.0??,??]hexapentaconta-1(55),3(8),4,6,18(23),19,21,24(29),25,27,36(41),37,39,42,44,48(56),49(54),50-octadecaene-9,17,30,35,47,52-hexone
Molecular Weight
1084.070
Molecular Weight
1084.7 g/mol
Molecular Formula
C48H28O30
Molecular Formula
C48H28O30
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.517
Quantitative Estimate Of Drug Likeness（Qed）
0.025