ITCMDBv1
IngredientID 27958

Nortracheloside

C26H32O12

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Relationship Network

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27958
Core Entity Id
34262
Source Entity Count
1
Preferred Name
Nortracheloside
Name En
Pubchem Id
45482323
Smiles Canonical
COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)O
Molecular Formula
C26H32O12
Molecular Weight
536.5300
Inchikey
VXYKGOAXVHSLDD-PTHUBMCESA-N
Inchi
InChI=1S/C26H32O12/c1-34-18-8-13(3-5-16(18)28)7-15-12-36-25(32)26(15,33)10-14-4-6-17(19(9-14)35-2)37-24-23(31)22(30)21(29)20(11-27)38-24/h3-6,8-9,15,20-24,27-31,33H,7,10-12H2,1-2H3/t15-,20+,21+,22-,23+,24+,26-/m0/s1
Isomeric Smiles
COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O
Cas Id
Ob Score
Mol Logp
-0.7226
Num H Donors
6
Num H Acceptors
12
Num Rotatable Bonds
9
Drug Likeness
0.2210
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Nortracheloside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nortracheloside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nortracheloside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nortracheloside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
nortracheloside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-nortracheloside
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-nortracheloside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S)-3beta-Hydroxy-3-[3-methoxy-4-(beta-D-glucopyranosyloxy)benzyl]-4beta-(3-methoxy-4-hydroxybenzyl)-4,5-dihydrofuran-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S)-3beta-Hydroxy-3-[3-methoxy-4-(beta-D-glucopyranosyloxy)benzyl]-4beta-(3-methoxy-4-hydroxybenzyl)-4,5-dihydrofuran-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4S)-3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4S)-3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
33464-78-7
Role
alias
Source
HERB_v2
Preferred
No
Name
33464-78-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760070
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760070
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL574493
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL574493
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-76270
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-76270
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001349629
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001349629
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N4276
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N4276
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-nortracheloside(3S)-3beta-Hydroxy-3-[3-methoxy-4-(beta-D-glucopyranosyloxy)benzyl]-4beta-(3-methoxy-4-hydroxybenzyl)-4,5-dihydrofuran-2(3H)-one(3S,4S)-3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one33464-78-7AKOS040760070CHEMBL574493DA-76270DTXSID001349629HY-N4276

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN037402
Npass
NPC163635
Tcmid
15800
Sym Map
SMIT25752
Pub Chem
45482323
Tcmbank
TCMBANKIN004208
Etcm Ingredient
Nortracheloside
Itcmdb Generated
ITX-INGREDIENT-0381CECA228BITX-INGREDIENT-84E86996F22D

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C26H32O12/c1-34-18-8-13(3-5-16(18)28)7-15-12-36-25(32)26(15,33)10-14-4-6-17(19(9-14)35-2)37-24-23(31)22(30)21(29)20(11-27)38-24/h3-6,8-9,15,20-24,27-31,33H,7,10-12H2,1-2H3/t15-,20+,21+,22-,23+,24+,26-/m0/s1
Mol Wt
536.5300000000002
Smiles
COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)O
Mol Log P
-0.7226000000000005
Version
v2
In Ch Ikey
VXYKGOAXVHSLDD-PTHUBMCESA-N
Suppress
0
Num Hdonors
6
Drug Likeness
0.221
Num Hacceptors
12
Isomeric Smiles
COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O
Canonical Smiles
COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)O
Herb Alias Names
33464-78-7(3S,4S)-3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one(3S)-3beta-Hydroxy-3-[3-methoxy-4-(beta-D-glucopyranosyloxy)benzyl]-4beta-(3-methoxy-4-hydroxybenzyl)-4,5-dihydrofuran-2(3H)-one(-)-nortrachelosideCHEMBL574493DTXSID001349629HY-N4276AKOS040760070DA-76270
Molecular Weight
536.190
Molecular Weight
536.5 g/mol
Molecular Formula
C26H32O12
Molecular Formula
C26H32O12
Molecular Formula
C26H32O12
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.021
Quantitative Estimate Of Drug Likeness（Qed）
0.221