IngredientID 21197

Hemiphroside a

C31H40O16

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Herb: 2Ingredient: 1Target: 2Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21197
Core Entity Id: 26747
Source Entity Count: 1
Preferred Name: Hemiphroside a
Name En
Pubchem Id: 124222271
Smiles Canonical: COC1=C(C=C(C=C1)CCOC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O)O
Molecular Formula: C31H40O16
Molecular Weight: 668.6450
Inchikey: VKUXVDUAEAQCSK-UHFFFAOYSA-N
Inchi: InChI=1S/C31H40O16/c1-41-19-7-4-16(11-18(19)35)9-10-43-30-27(40)29(47-31-26(39)25(38)24(37)21(13-32)44-31)28(22(14-33)45-30)46-23(36)8-5-15-3-6-17(34)20(12-15)42-2/h3-8,11-12,21-22,24-35,37-40H,9-10,13-14H2,1-2H3
Isomeric Smiles: COC1=C(C=C(C=C1)CCOC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O)O
Cas Id: 165338-27-2
Ob Score: 16.0940
Mol Logp: -1.4375
Num H Donors: 8
Num H Acceptors: 16
Num Rotatable Bonds: 13
Drug Likeness: 0.0900
Polar Surface Area: 244.0000
Molecular Volume
Alogp

Names

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

Name

Hemiphroside A

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Hemiphroside A_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Hemiphroside A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Hemiphroside A_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Hemiphroside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Hemiphroside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Hemiphroside a_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Hemiphroside a_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

hemiphroside A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

hemiphroside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

hemiphroside A_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

165338-27-2

Role

alias

Source

HERB_v2

Preferred

Name

165338-27-2

Role

alias

Source

itcmdb_public

Preferred

Name

[5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

[5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

beta-D-Glucopyranoside, 2-(3-hydroxy-4-methoxyphenyl)ethyl 3-O-beta-D-glucopyranosyl-, 4-[3-(4-hydroxy-3-methoxyphenyl)-2-propenoate], (E)-

Role

alias

Source

itcmdb_public

Preferred

Name

beta-D-Glucopyranoside, 2-(3-hydroxy-4-methoxyphenyl)ethyl 3-O-beta-D-glucopyranosyl-, 4-[3-(4-hydroxy-3-methoxyphenyl)-2-propenoate], (E)-

Role

alias

Source

HERB_v2

Preferred

Name

hemiphroside a

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Hemiphroside A_Qt165338-27-2[5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoatebeta-D-Glucopyranoside, 2-(3-hydroxy-4-methoxyphenyl)ethyl 3-O-beta-D-glucopyranosyl-, 4-[3-(4-hydroxy-3-methoxyphenyl)-2-propenoate], (E)-

Cross References

Trusted external identifiers retained for this final record.

Cas

165338-27-2

Herb

HBIN029004HBIN029005

Tcmid

9346

Tcmsp

MOL002789MOL002790

Sym Map

SMIT04974SMIT04975

Pub Chem

124222271

Tcmbank

TCMBANKIN012065TCMBANKIN045035

Etcm Ingredient

hemiphroside A

Itcmdb Generated

ITX-INGREDIENT-796668BF9078

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C31H40O16/c1-41-19-7-4-16(11-18(19)35)9-10-43-30-27(40)29(47-31-26(39)25(38)24(37)21(13-32)44-31)28(22(14-33)45-30)46-23(36)8-5-15-3-6-17(34)20(12-15)42-2/h3-8,11-12,21-22,24-35,37-40H,9-10,13-14H2,1-2H3

Mol Wt

668.6450000000006

Cas Id

165338-27-2

Smiles

COC1=C(C=C(C=C1)CCOC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O)O

Mol Log P

-1.437499999999998

Version

v1,v2

In Ch Ikey

VKUXVDUAEAQCSK-UHFFFAOYSA-N

Ob Score

16.09416.09422216.094222463.5933.5933373.59333742

Suppress

Mol2 Path

/TCM_database/2007_3d_all/09347.mol2

Reference

4289

Num Hdonors

Drug Likeness

0.09

Num Hacceptors

Isomeric Smiles

COC1=C(C=C(C=C1)CCOC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O)O

Molecule Weight

506.55668.71

Canonical Smiles

COC1=C(C=C(C=C1)CCOC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O)O

Herb Alias Names

165338-27-2[5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoatebeta-D-Glucopyranoside, 2-(3-hydroxy-4-methoxyphenyl)ethyl 3-O-beta-D-glucopyranosyl-, 4-[3-(4-hydroxy-3-methoxyphenyl)-2-propenoate], (E)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Molecular Weight

668.230

Molecular Weight

668.64

Molecular Formula

C31H40O16

Molecular Formula

C31H40O16

Molecular Formula

C31H40O16

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.004

Quantitative Estimate Of Drug Likeness（Qed）

0.090