IngredientID 5044

3-o-(e)-coumaroylerythrodiol

C39H56O4

Relationship Network

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Herb: 1Ingredient: 1Target: 2Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 5044
Core Entity Id: 8798
Source Entity Count: 1
Preferred Name: 3-o-(e)-coumaroylerythrodiol
Name En
Pubchem Id: 10769700
Smiles Canonical: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)C)C)C2C1)C)CO)C
Molecular Formula: C39H56O4
Molecular Weight: 588.8730
Inchikey: JIHRTYNJAACOFO-DMJWQGLTSA-N
Inchi: InChI=1S/C39H56O4/c1-34(2)20-22-39(25-40)23-21-37(6)28(29(39)24-34)13-14-31-36(5)18-17-32(35(3,4)30(36)16-19-38(31,37)7)43-33(42)15-10-26-8-11-27(41)12-9-26/h8-13,15,29-32,40-41H,14,16-25H2,1-7H3/b15-10+/t29-,30-,31+,32-,36-,37+,38+,39+/m0/s1
Isomeric Smiles: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O
Cas Id
Ob Score
Mol Logp: 9.1112
Num H Donors: 2
Num H Acceptors: 4
Num Rotatable Bonds: 4
Drug Likeness: 0.2090
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

3-O-(E)-Coumaroylerythrodiol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3-O-(E)-Coumaroylerythrodiol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3-o-(e)-coumaroylerythrodiol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3-o-(e)-coumaroylerythrodiol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

木麻黄

Role

TCM_name

Source

TCMBank

Preferred

Name

MU MA HUANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Horsetail Beefwood

Role

TCM_name_en

Source

TCMBank

Preferred

Name

113476-64-5

Role

alias

Source

itcmdb_public

Preferred

Name

113476-64-5

Role

alias

Source

HERB_v2

Preferred

Name

3.BETA.-(4-HYDROXYCINNAMOYL)ERYTHRODIOL

Role

alias

Source

itcmdb_public

Preferred

Name

3beta-(4-Hydroxycinnamoyl)erythrodiol

Role

alias

Source

HERB_v2

Preferred

Name

GU7QJ5NM48

Role

alias

Source

itcmdb_public

Preferred

Name

GU7QJ5NM48

Role

alias

Source

HERB_v2

Preferred

Name

Olean-12-ene-3,28-diol, 3-(2E)-3-(4-hydroxyphenyl)-2-propenoate, (3beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

Olean-12-ene-3,28-diol, 3-(2E)-3-(4-hydroxyphenyl)-2-propenoate, (3beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Olean-12-ene-3,28-diol, 3-(3-(4-hydroxyphenyl)-2-propenoate), (3beta(E))-

Role

alias

Source

HERB_v2

Preferred

Name

Olean-12-ene-3,28-diol, 3-(3-(4-hydroxyphenyl)-2-propenoate), (3beta(E))-

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-GU7QJ5NM48

Role

alias

Source

HERB_v2

Preferred

Name

UNII-GU7QJ5NM48

Role

alias

Source

itcmdb_public

Preferred

Name

3-O-(Z)-Coumaroylerythrodiol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3-o-(z)-coumaroylerythrodiol

Role

preferred

Source

HERB_v2

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

木麻黄MU MA HUANGHorsetail Beefwood113476-64-53.BETA.-(4-HYDROXYCINNAMOYL)ERYTHRODIOL3beta-(4-Hydroxycinnamoyl)erythrodiolGU7QJ5NM48Olean-12-ene-3,28-diol, 3-(2E)-3-(4-hydroxyphenyl)-2-propenoate, (3beta)-Olean-12-ene-3,28-diol, 3-(3-(4-hydroxyphenyl)-2-propenoate), (3beta(E))-UNII-GU7QJ5NM483-O-(Z)-Coumaroylerythrodiol

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN009319HBIN009444

Npass

NPC177520

Tcmid

41554156

Pub Chem

1076970010793511

Tcmbank

TCMBANKIN031724TCMBANKIN024843

Etcm Ingredient

3-O-(E)-Coumaroylerythrodiol3-O-(Z)-Coumaroylerythrodiol

Itcmdb Generated

ITX-INGREDIENT-7EB51801A60EITX-INGREDIENT-DB74760B92CDITX-INGREDIENT-39705078FDDCITX-INGREDIENT-5A8FF006794D

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C39H56O4/c1-34(2)20-22-39(25-40)23-21-37(6)28(29(39)24-34)13-14-31-36(5)18-17-32(35(3,4)30(36)16-19-38(31,37)7)43-33(42)15-10-26-8-11-27(41)12-9-26/h8-13,15,29-32,40-41H,14,16-25H2,1-7H3/b15-10+/t29-,30-,31+,32-,36-,37+,38+,39+/m0/s1

Mol Wt

588.8730000000005

Mol Log P

9.111200000000002

In Ch Ikey

JIHRTYNJAACOFO-DMJWQGLTSA-N

Tcm Name

木麻黄

Tcm Name2

MU MA HUANG

Mol2 Path

/TCM_database/2007_3d_all/04155.mol2

Reference

2300

Num Hdonors

Tcm Name En

Horsetail Beefwood

Drug Likeness

0.209

Num Hacceptors

Isomeric Smiles

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O

Canonical Smiles

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)C)C)C2C1)C)CO)C

Herb Alias Names

GU7QJ5NM483beta-(4-Hydroxycinnamoyl)erythrodiolUNII-GU7QJ5NM48113476-64-5Olean-12-ene-3,28-diol, 3-(2E)-3-(4-hydroxyphenyl)-2-propenoate, (3beta)-Olean-12-ene-3,28-diol, 3-(3-(4-hydroxyphenyl)-2-propenoate), (3beta(E))-3.BETA.-(4-HYDROXYCINNAMOYL)ERYTHRODIOLOLEAN-12-ENE-3,28-DIOL, 3-(2E)-3-(4-HYDROXYPHENYL)-2-PROPENOATE, (3.BETA.)-OLEAN-12-ENE-3,28-DIOL, 3-(3-(4-HYDROXYPHENYL)-2-PROPENOATE), (3.BETA.(E))-

Molecular Weight

588.420

Molecular Formula

C39H56O4

Molecular Formula

C39H56O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.961

Quantitative Estimate Of Drug Likeness（Qed）

0.209