ITCMDBv1
IngredientID 10963

Inuline

C32H46N2O8

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Herb: 7Ingredient: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10963
Core Entity Id
15350
Source Entity Count
1
Preferred Name
Inuline
Name En
Pubchem Id
441708
Smiles Canonical
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N
Molecular Formula
C32H46N2O8
Molecular Weight
586.7260
Inchikey
NNDHDYDFEDRMGH-CAEIVAEBSA-N
Inchi
InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19-,21+,22+,23-,24+,25-,26+,28?,29+,30-,31+,32-/m1/s1
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N
Cas Id
Ob Score
Mol Logp
1.7179
Num H Donors
3
Num H Acceptors
10
Num Rotatable Bonds
8
Drug Likeness
0.3060
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Anthranoyllycoctonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anthranoyllycoctonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anthranoyllycoctonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Anthranoyllycoctonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Anthranoyllycotonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anthranoyllycotonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Inuline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Inuline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Inuline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
inuline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
赣皖乌头
Role
TCM_name
Source
TCMBank
Preferred
No
Name
黑水翠雀花变种
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN WAN WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HEI SHUI CUI QUE HUA BIAN ZHONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Finet Monkshood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Potanin Larkspur Variety*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
22413-78-1
Role
alias
Source
HERB_v2
Preferred
No
Name
22413-78-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anthraniloyllycoctonine
Role
alias
Source
HERB_v2
Preferred
No
Name
Anthraniloyllycoctonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anthranoyllycoctonine
Role
alias
Source
HERB_v2
Preferred
No
Name
Anthranoyllycoctonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08659
Role
alias
Source
HERB_v2
Preferred
No
Name
C08659
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2759
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2759
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL451362
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL451362
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-61083
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-61083
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40945067
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40945067
Role
alias
Source
itcmdb_public
Preferred
No
Name
Inuline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Inuline
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

AnthranoyllycoctonineAnthranoyllycotonine赣皖乌头黑水翠雀花变种GAN WAN WU TOUHEI SHUI CUI QUE HUA BIAN ZHONGFinet MonkshoodPotanin Larkspur Variety*22413-78-1AnthraniloyllycoctonineC08659CHEBI:2759CHEMBL451362DA-61083DTXSID40945067[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN016291HBIN016292HBIN030234
Npass
NPC152914NPC223590
Tcmid
11109136630611
Pub Chem
44170844363234
Tcmbank
TCMBANKIN014479TCMBANKIN039629TCMBANKIN061238
Etcm Ingredient
AnthranoyllycoctonineInuline
Itcmdb Generated
ITX-INGREDIENT-14A942DE89EFITX-INGREDIENT-A0477CD6598CITX-INGREDIENT-AEECC4C340A7ITX-INGREDIENT-D3A30D9FB55B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19-,21+,22+,23-,24+,25-,26+,28?,29+,30-,31+,32-/m1/s1
Mol Wt
586.7260000000002
Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N
Mol Log P
1.717900000000002
In Ch Ikey
NNDHDYDFEDRMGH-CAEIVAEBSA-N
Tcm Name
赣皖乌头黑水翠雀花变种
Tcm Name2
GAN WAN WU TOUHEI SHUI CUI QUE HUA BIAN ZHONG
Mol2 Path
/TCM_database/2007_3d_all/01366.mol2/TCM_database/2007_3d_all/11112.mol2
Reference
658, 2190, 2208, 4227660
Num Hdonors
3
Tcm Name En
Finet MonkshoodPotanin Larkspur Variety*
Drug Likeness
0.306
Num Hacceptors
10
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N
Herb Alias Names
Inuline22413-78-1AnthraniloyllycoctonineCHEBI:2759CHEMBL451362C08659[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoateDTXSID40945067DA-61083
Molecular Weight
586.330
Molecular Weight
586.7 g/mol
Molecular Formula
C32H46N2O8
Molecular Formula
C32H46N2O8
Molecular Formula
C32H46N2O8
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.1240.944
Quantitative Estimate Of Drug Likeness（Qed）
0.2360.306