ITCMDBv1
IngredientID 18547

Erythro-1-(4-hydroxy-3-methoxyphenyl)-2-(4-allyl-2,6-dimethoxyphenoxy)propan-1-ol

C21H26O6

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18547
Core Entity Id
23792
Source Entity Count
1
Preferred Name
Erythro-1-(4-hydroxy-3-methoxyphenyl)-2-(4-allyl-2,6-dimethoxyphenoxy)propan-1-ol
Name En
Pubchem Id
25751141
Smiles Canonical
CC(C(C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC
Molecular Formula
C21H26O6
Molecular Weight
374.4330
Inchikey
ULZFTGWWPHYLGI-XCLFUZPHSA-N
Inchi
InChI=1S/C21H26O6/c1-6-7-14-10-18(25-4)21(19(11-14)26-5)27-13(2)20(23)15-8-9-16(22)17(12-15)24-3/h6,8-13,20,22-23H,1,7H2,2-5H3/t13-,20+/m1/s1
Isomeric Smiles
C[C@H]([C@@H](C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC
Cas Id
Ob Score
Mol Logp
3.6474
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
9
Drug Likeness
0.6530
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Erythro-1-(4-hydroxy-3-methoxyphenyl)-2-(4-allyl-2,6-dimethoxyphenoxy)propan-1-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Erythro-1-(4-hydroxy-3-methoxyphenyl)-2-(4-allyl-2,6-dimethoxyphenoxy)propan-1-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
erythro-1-(4-Hydroxy-3-methoxyphenyl)-2-(4-allyl-2,6-di-methoxyphenoxy) propan-1-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
蜂巢草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FENG CHAO CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rough Leucas
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

erythro-1-(4-Hydroxy-3-methoxyphenyl)-2-(4-allyl-2,6-di-methoxyphenoxy) propan-1-ol蜂巢草FENG CHAO CAORough Leucas

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN025701
Tcmid
10433
Pub Chem
25751141
Tcmbank
TCMBANKIN000743
Itcmdb Generated
ITX-INGREDIENT-30D5D81A7483

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C21H26O6/c1-6-7-14-10-18(25-4)21(19(11-14)26-5)27-13(2)20(23)15-8-9-16(22)17(12-15)24-3/h6,8-13,20,22-23H,1,7H2,2-5H3/t13-,20+/m1/s1
Mol Wt
374.4330000000002
Mol Log P
3.647400000000002
In Ch Ikey
ULZFTGWWPHYLGI-XCLFUZPHSA-N
Tcm Name
蜂巢草
Tcm Name2
FENG CHAO CAO
Mol2 Path
/TCM_database/2007_3d_all/10434.mol2
Reference
4344
Num Hdonors
2
Tcm Name En
Rough Leucas
Drug Likeness
0.653
Num Hacceptors
6
Isomeric Smiles
C[C@H]([C@@H](C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC
Canonical Smiles
CC(C(C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC
Molecular Formula
C21H26O6
Num Rotatable Bonds
9