ITCMDBv1
IngredientID 18484

Erychrozol

C34H52O13

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18484
Core Entity Id
23723
Source Entity Count
1
Preferred Name
Erychrozol
Name En
Pubchem Id
6325156
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])O[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]([H])(C2=C([H])C(=O)OC2([H])[H])C([H])([H])C3([H])[H])[C@]34O[H])[C@@]4([H])C([H])([H])C5([H])[H] )[C@@]5(O[H])C([H])([H])[C@@]1([H])O[C@@]6([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O7)[C@@]([H])(C([H])([H])[H])O6
Molecular Formula
C34H52O13
Molecular Weight
668.7770
Inchikey
WDAWHSXOXNKHHI-MQDLSUFXSA-N
Inchi
InChI=1S/C34H52O13/c1-17-29(47-30-28(40)27(39)24(37)15-44-30)23(36)12-26(45-17)46-19-3-8-32(16-35)21-4-7-31(2)20(18-11-25(38)43-14-18)6-10-34(31,42)22(21)5-9-33(32,41)13-19/h11,17,19-24,26-30,35-37,39-42H,3-10,12-16H2,1-2H3/t17-,19+,20?,21?,22?,23+,24-,26+,27+,28-,29-,30+,31-,32+,33+,34+/m1/s1
Isomeric Smiles
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5(C(CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O
Cas Id
Ob Score
Mol Logp
0.0359
Num H Donors
7
Num H Acceptors
13
Num Rotatable Bonds
6
Drug Likeness
0.1480
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Erychrozol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Erychrozol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Erychrozol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Erychrozol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
桂竹糖芥
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUI ZHU TANG JIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Treacle Erysimum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-[(3S,5S,10R,13R,14S)-5,14-dihydroxy-10-(hydroxymethyl)-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-uran-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(3S,5S,10R,13R,14S)-5,14-dihydroxy-10-(hydroxymethyl)-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-uran-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229115
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229115
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

桂竹糖芥GUI ZHU TANG JIETreacle Erysimum3-[(3S,5S,10R,13R,14S)-5,14-dihydroxy-10-(hydroxymethyl)-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-uran-5-oneCHEBI:229115

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN025632
Npass
NPC289897
Tcmid
25771
Pub Chem
6325156
Tcmbank
TCMBANKIN032229
Etcm Ingredient
Erychrozol
Itcmdb Generated
ITX-INGREDIENT-3D0134C2354EITX-INGREDIENT-AEA0181864EC

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C34H52O13/c1-17-29(47-30-28(40)27(39)24(37)15-44-30)23(36)12-26(45-17)46-19-3-8-32(16-35)21-4-7-31(2)20(18-11-25(38)43-14-18)6-10-34(31,42)22(21)5-9-33(32,41)13-19/h11,17,19-24,26-30,35-37,39-42H,3-10,12-16H2,1-2H3/t17-,19+,20?,21?,22?,23+,24-,26+,27+,28-,29-,30+,31-,32+,33+,34+/m1/s1
Mol Wt
668.7770000000006
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])O[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]([H])(C2=C([H])C(=O)OC2([H])[H])C([H])([H])C3([H])[H])[C@]34O[H])[C@@]4([H])C([H])([H])C5([H])[H] )[C@@]5(O[H])C([H])([H])[C@@]1([H])O[C@@]6([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O7)[C@@]([H])(C([H])([H])[H])O6
Mol Log P
0.03590000000000326
In Ch Ikey
WDAWHSXOXNKHHI-MQDLSUFXSA-N
Tcm Name
桂竹糖芥
Tcm Name2
GUI ZHU TANG JIE
Mol2 Path
/TCM_database/2003_3d_all/2855.mol2
Reference
6
Num Hdonors
7
Tcm Name En
Treacle Erysimum
Drug Likeness
0.148
Num Hacceptors
13
Isomeric Smiles
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5(C(CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O
Canonical Smiles
CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)CO)O)OC7C(C(C(CO7)O)O)O
Herb Alias Names
CHEBI:2291153-[(3S,5S,10R,13R,14S)-5,14-dihydroxy-10-(hydroxymethyl)-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-uran-5-one
Molecular Weight
668.340
Molecular Formula
C34H52O13
Molecular Formula
C34H52O13
Molecular Formula
C34H52O13
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.979
Quantitative Estimate Of Drug Likeness（Qed）
0.199