ITCMDBv1
IngredientID 18006

Embinin

C29H34O14

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Relationship Network

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Herb: 12Ingredient: 1Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18006
Core Entity Id
23190
Source Entity Count
1
Preferred Name
Embinin
Name En
Pubchem Id
21155963
Smiles Canonical
CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)OC)OC)CO)O)O)O)O)O
Molecular Formula
C29H34O14
Molecular Weight
606.5770
Inchikey
OXTGLFRGBDFBHI-FFIOIDJNSA-N
Inchi
InChI=1S/C29H34O14/c1-11-21(32)24(35)26(37)29(40-11)43-28-25(36)22(33)18(10-30)42-27(28)20-16(39-3)9-17-19(23(20)34)14(31)8-15(41-17)12-4-6-13(38-2)7-5-12/h4-9,11,18,21-22,24-30,32-37H,10H2,1-3H3/t11-,18-,21-,22-,24+,25+,26+,27?,28-,29?/m1/s1
Isomeric Smiles
C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)OC)OC)CO)O)O)O)O)O
Cas Id
Ob Score
33.9117
Mol Logp
-0.4505
Num H Donors
7
Num H Acceptors
14
Num Rotatable Bonds
7
Drug Likeness
0.1810
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Embinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Embinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Embinin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Embinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
embinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,5-Anhydro-2-O-(6-deoxyhexopyranosyl)-1-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-6-yl]hexitol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-Anhydro-2-O-(6-deoxyhexopyranosyl)-1-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-6-yl]hexitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 6-(2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 6-(2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
52589-13-6
Role
alias
Source
HERB_v2
Preferred
No
Name
52589-13-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:187135
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:187135
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL447005
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50967018
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50967018
Role
alias
Source
HERB_v2
Preferred
No
Name
Embinin
Role
alias
Source
TCMBank
Preferred
No
Name
蝴蝶花 鸢尾
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU DIE HUA; HU DIE HUA; YUAN WEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fringed Iris; Roof Iris
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1,5-Anhydro-2-O-(6-deoxyhexopyranosyl)-1-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-6-yl]hexitol4H-1-Benzopyran-4-one, 6-(2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-52589-13-66-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-oneCHEBI:187135CHEMBL447005DTXSID50967018蝴蝶花 鸢尾DU DIE HUA; HU DIE HUA; YUAN WEIFringed Iris; Roof Iris

Cross References

Trusted external identifiers retained for this final record.

Cas
52589-13-6
Herb
HBIN025028
Npass
NPC257566
Tcmid
6768
Tcmsp
MOL005598
Sym Map
SMIT01395SMIT07328
Tcm Id
4637
Pub Chem
2115596330850144425836444559811
Tcmbank
TCMBANKIN033859TCMBANKIN055851
Etcm Ingredient
Embinin
Itcmdb Generated
ITX-INGREDIENT-11778F855A27ITX-INGREDIENT-DD687BF50D36

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C29H34O14/c1-11-21(32)24(35)26(37)29(40-11)43-28-25(36)22(33)18(10-30)42-27(28)20-16(39-3)9-17-19(23(20)34)14(31)8-15(41-17)12-4-6-13(38-2)7-5-12/h4-9,11,18,21-22,24-30,32-37H,10H2,1-3H3/t11-,18-,21-,22-,24+,25+,26+,27?,28-,29?/m1/s1
Mol Wt
606.5770000000007
Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)OC)OC)CO)O)O)O)O)O
Mol Log P
-0.4505000000000008
Version
v1,v2
In Ch Ikey
OXTGLFRGBDFBHI-FFIOIDJNSA-N
Ob Score
33.91173423
Suppress
1
Tcm Name
蝴蝶花 鸢尾
Tcm Name2
DU DIE HUA; HU DIE HUA; YUAN WEI
Mol2 Path
/TCM_database/2003_3d_all/2705.mol2
Reference
6, 1632, 1631
Num Hdonors
7
Tcm Name En
Fringed Iris; Roof Iris
Drug Likeness
0.181
Num Hacceptors
14
Isomeric Smiles
C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)OC)OC)CO)O)O)O)O)O
Molecule Weight
606.63
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)OC)OC)CO)O)O)O)O)O
Herb Alias Names
52589-13-66-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one4H-1-Benzopyran-4-one, 6-(2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-DTXSID50967018CHEBI:1871351,5-Anhydro-2-O-(6-deoxyhexopyranosyl)-1-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-6-yl]hexitol
Molecular Weight
606.190
Molecular Weight
606.6 g/mol
Molecule Formula
C29H34O14
Molecular Formula
C29H34O14
Molecular Formula
C29H34O14
Molecular Formula
C29H34O14
Num Rotatable Bonds
7
Link Ingredient Id
1395.0
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.181