Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 12Ingredient: 1Meta-analysis: 11Target: 14Links: 38
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22208
- Core Entity Id
- 27868
- Source Entity Count
- 1
- Preferred Name
- Inulin
- Name En
- Pubchem Id
- 24763
- Smiles Canonical
- C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)COC4(C(C(C(O4)CO)O)O)COC5(C(C(C(O5)CO)O)O)COC6(C(C(C(O6)CO)O)O)COC7(C(C(C(O7)CO)O)O)COC8(C(C(C(O8)CO)O)O)COC9(C(C(C(O9)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)CO)O)O)O)O
- Molecular Formula
- C66H112O56
- Molecular Weight
- 1801.5660
- Inchikey
- GJJZLLGOZQMFSQ-ZDNJPGIUSA-N
- Inchi
- InChI=1S/C66H112O56/c67-1-22-33(79)44(90)45(91)56(111-22)122-66(55(101)43(89)32(11-77)121-66)21-110-65(54(100)42(88)31(10-76)120-65)20-109-64(53(99)41(87)30(9-75)119-64)19-108-63(52(98)40(86)29(8-74)118-63)18-107-62(51(97)39(85)28(7-73)117-62)17-106-61(50(96)38(84)27(6-72)116-61)16-105-60(49(95)37(83)26(5-71)115-60)15-104-59(48(94)36(82)25(4-70)114-59)14-103-58(47(93)35(81)24(3-69)113-58)13-102-57(12-78)46(92)34(80)23(2-68)112-57/h22-56,67-101H,1-21H2/t22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66?/m1/s1
- Isomeric Smiles
- C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO[C@]5([C@H]([C@@H]([C@H](O5)CO)O)O)CO[C@]6([C@H]([C@@H]([C@H](O6)CO)O)O)CO[C@]7([C@H]([C@@H]([C@H](O7)CO)O)O)CO[C@]8([C@H]([C@@H]([C@H](O8)CO)O)O)CO[C@]9([C@H]([C@@H]([C@H](O9)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO)O)O)O)O
- Cas Id
- Ob Score
- 3.0137
- Mol Logp
- -24.9634
- Num H Donors
- 35
- Num H Acceptors
- 56
- Num Rotatable Bonds
- 41
- Drug Likeness
- 0.0270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Inulin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Inulin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Inulin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Inulin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
inulin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
I0041
Role
alias
Source
HERB_v2
Preferred
No
Name
I0041
Role
alias
Source
TCMBank
Preferred
No
Name
I0041
Role
alias
Source
itcmdb_public
Preferred
No
Name
Inulin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
I0041
Cross References
Trusted external identifiers retained for this final record.
Cas
9005-80-5
Herb
HBIN030233
Npass
NPC231944
Tcmid
23243
Tcmsp
MOL006032MOL008553
Sym Map
SMIT01687SMIT07713
Tcm Id
3574
Pub Chem
2476343955244630352
Tcmbank
TCMBANKIN007864
Etcm Ingredient
Inulin
Itcmdb Generated
ITX-INGREDIENT-1027B3CE9CE4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C66H112O56/c67-1-22-33(79)44(90)45(91)56(111-22)122-66(55(101)43(89)32(11-77)121-66)21-110-65(54(100)42(88)31(10-76)120-65)20-109-64(53(99)41(87)30(9-75)119-64)19-108-63(52(98)40(86)29(8-74)118-63)18-107-62(51(97)39(85)28(7-73)117-62)17-106-61(50(96)38(84)27(6-72)116-61)16-105-60(49(95)37(83)26(5-71)115-60)15-104-59(48(94)36(82)25(4-70)114-59)14-103-58(47(93)35(81)24(3-69)113-58)13-102-57(12-78)46(92)34(80)23(2-68)112-57/h22-56,67-101H,1-21H2/t22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66?/m1/s1
Mol Wt
1801.566000000002
Smiles
C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)COC4(C(C(C(O4)CO)O)O)COC5(C(C(C(O5)CO)O)O)COC6(C(C(C(O6)CO)O)O)COC7(C(C(C(O7)CO)O)O)COC8(C(C(C(O8)CO)O)O)COC9(C(C(C(O9)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)CO)O)O)O)O
Mol Log P
-24.96339999999999
Version
v1,v2
In Ch Ikey
GJJZLLGOZQMFSQ-ZDNJPGIUSA-N
Ob Score
3.013720692
Suppress
1
Num Hdonors
35
Drug Likeness
0.027
Num Hacceptors
56
Isomeric Smiles
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO[C@]5([C@H]([C@@H]([C@H](O5)CO)O)O)CO[C@]6([C@H]([C@@H]([C@H](O6)CO)O)O)CO[C@]7([C@H]([C@@H]([C@H](O7)CO)O)O)CO[C@]8([C@H]([C@@H]([C@H](O8)CO)O)O)CO[C@]9([C@H]([C@@H]([C@H](O9)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO)O)O)O)O
Molecule Weight
1113.16
Canonical Smiles
C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)COC4(C(C(C(O4)CO)O)O)COC5(C(C(C(O5)CO)O)O)COC6(C(C(C(O6)CO)O)O)COC7(C(C(C(O7)CO)O)O)COC8(C(C(C(O8)CO)O)O)COC9(C(C(C(O9)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)CO)O)O)O)O
Herb Alias Names
I0041
Molecular Weight
1112.410
Molecular Weight
1801.6 g/mol
Molecular Formula
C43H72N2O31
Molecular Formula
C66H112O56
Molecular Formula
C66H112O56
Num Rotatable Bonds
41
Link Ingredient Id
1687.0
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.054