ITCMDBv1
IngredientID 28081

Nudiposide

C27H36O12

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28081
Core Entity Id
34398
Source Entity Count
1
Preferred Name
Nudiposide
Name En
Pubchem Id
14521040
Smiles Canonical
COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)COC4C(C(C(CO4)O)O)O
Molecular Formula
C27H36O12
Molecular Weight
552.5730
Inchikey
GWDZRGQRNHELQM-NHJKQUFYSA-N
Inchi
InChI=1S/C27H36O12/c1-34-17-7-13(8-18(35-2)23(17)31)20-15(10-38-27-25(33)22(30)16(29)11-39-27)14(9-28)5-12-6-19(36-3)24(32)26(37-4)21(12)20/h6-8,14-16,20,22,25,27-33H,5,9-11H2,1-4H3/t14-,15-,16-,20+,22+,25-,27-/m1/s1
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]([C@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O
Cas Id
Ob Score
Mol Logp
0.5005
Num H Donors
6
Num H Acceptors
12
Num Rotatable Bonds
9
Drug Likeness
0.2540
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Nudiposide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nudiposide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nudiposide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nudiposide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nudiposide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
红楠皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG NAN PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Red Nanmu Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5R)-2-[[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4S,5R)-2-[[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
62058-46-2
Role
alias
Source
HERB_v2
Preferred
No
Name
62058-46-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762129
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762129
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50378459
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50378459
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL466738
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL466738
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201318474
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201318474
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8289
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8289
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R)-1,2,3,4-Tetrahydro-7-hydroxy-1beta-(4-hydroxy-3,5-dimethoxyphenyl)-3beta-hydroxymethyl-6,8-dimethoxynaphthalen-2alpha-yl]methyl beta-D-xylopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R)-1,2,3,4-Tetrahydro-7-hydroxy-1beta-(4-hydroxy-3,5-dimethoxyphenyl)-3beta-hydroxymethyl-6,8-dimethoxynaphthalen-2alpha-yl]methyl beta-D-xylopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Gaultheroside A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gaultheroside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
滇白珠树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DIAN BAI ZHU SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yunnan Gaultheria
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
gaultheroside a
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

红楠皮HONG NAN PIRed Nanmu Bark(2R,3R,4S,5R)-2-[[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol62058-46-2AKOS040762129BDBM50378459CHEMBL466738DTXSID201318474HY-N8289[(1R)-1,2,3,4-Tetrahydro-7-hydroxy-1beta-(4-hydroxy-3,5-dimethoxyphenyl)-3beta-hydroxymethyl-6,8-dimethoxynaphthalen-2alpha-yl]methyl beta-D-xylopyranosideGaultheroside A滇白珠树DIAN BAI ZHU SHUYunnan Gaultheria

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN037580HBIN027392
Npass
NPC182368NPC76639
Tcmid
158558241
Sym Map
SMIT25759SMIT24071
Pub Chem
145210409985078
Tcmbank
TCMBANKIN045455TCMBANKIN053006TCMBANKIN061757
Etcm Ingredient
NudiposideGaultheroside A
Itcmdb Generated
ITX-INGREDIENT-2B293D15927FITX-INGREDIENT-897A6F15C975ITX-INGREDIENT-4F0323B546A0ITX-INGREDIENT-65719975342DITX-INGREDIENT-93987112A08B

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C27H36O12/c1-34-17-7-13(8-18(35-2)23(17)31)20-15(10-38-27-25(33)22(30)16(29)11-39-27)14(9-28)5-12-6-19(36-3)24(32)26(37-4)21(12)20/h6-8,14-16,20,22,25,27-33H,5,9-11H2,1-4H3/t14-,15-,16-,20+,22+,25-,27-/m1/s1
Mol Wt
552.5730000000004
Smiles
COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)COC4C(C(C(CO4)O)O)Oc1(OC([H])([H])[H])c([H])c(C([H])([H])[C@@]([H])(C([H])([H])O[H])[C@]([H])(C([H])([H])O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O2)[C@]3([H])c4c([H])c(OC([H])([H])[H])c(O[H ])c(OC([H])([H])[H])c4[H])c3c(OC([H])([H])[H])c1O[H]
Mol Log P
0.5004999999999993
Version
v2
In Ch Ikey
GWDZRGQRNHELQM-NHJKQUFYSA-N
Suppress
0
Tcm Name
红楠皮
Tcm Name2
HONG NAN PI
Mol2 Path
/TCM_database/2007_3d_all/15864.mol2
Reference
660, 2769
Num Hdonors
6
Tcm Name En
Red Nanmu Bark
Drug Likeness
0.254
Num Hacceptors
12
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]([C@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)COC4C(C(C(CO4)O)O)O
Herb Alias Names
62058-46-2(2R,3R,4S,5R)-2-[[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol[(1R)-1,2,3,4-Tetrahydro-7-hydroxy-1beta-(4-hydroxy-3,5-dimethoxyphenyl)-3beta-hydroxymethyl-6,8-dimethoxynaphthalen-2alpha-yl]methyl beta-D-xylopyranoside(2R,3R,4S,5R)-2-(((1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methoxy)oxane-3,4,5-triolCHEMBL466738DTXSID201318474HY-N8289BDBM50378459AKOS040762129
Molecular Weight
552.220
Molecular Weight
552.6 g/mol
Molecular Formula
C27H36O12
Molecular Formula
C27H36O12
Molecular Formula
C27H36O12
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.202
Quantitative Estimate Of Drug Likeness（Qed）
0.254