IngredientID 18581

Eryvarinol a

C25H26O9

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 18581
Core Entity Id: 23830
Source Entity Count: 1
Preferred Name: Eryvarinol a
Name En
Pubchem Id: 637476
Smiles Canonical: COC1=CC(=CC(=C1O)OC)C(=O)OC(CC2=CC=C(C=C2)O)C(C3=C(C=C(C=C3)O)OC)O
Molecular Formula: C25H26O9
Molecular Weight: 470.4740
Inchikey: ISBPEYMYDJMZGH-PKTZIBPZSA-N
Inchi: InChI=1S/C25H26O9/c1-31-19-13-17(27)8-9-18(19)23(28)22(10-14-4-6-16(26)7-5-14)34-25(30)15-11-20(32-2)24(29)21(12-15)33-3/h4-9,11-13,22-23,26-29H,10H2,1-3H3/t22-,23+/m1/s1
Isomeric Smiles: COC1=CC(=CC(=C1O)OC)C(=O)O[C@H](CC2=CC=C(C=C2)O)[C@H](C3=C(C=C(C=C3)O)OC)O
Cas Id
Ob Score
Mol Logp: 3.3309
Num H Donors: 4
Num H Acceptors: 9
Num Rotatable Bonds: 9
Drug Likeness: 0.3470
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Eryvarinol A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Eryvarinol A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Eryvarinol a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Eryvarinol a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

刺桐

Role

TCM_name

Source

TCMBank

Preferred

Name

CI TONG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Coral-tree

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,2S)-2-hydroxy-1-(4-hydroxybenzyl)-2-(4-hydroxy-2-methoxyphenyl)ethyl rel-4-hydroxy-3,5-dimethoxybenzoate

Role

alias

Source

HERB_v2

Preferred

Name

(1R,2S)-2-hydroxy-1-(4-hydroxybenzyl)-2-(4-hydroxy-2-methoxyphenyl)ethyl rel-4-hydroxy-3,5-dimethoxybenzoate

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,2R)-1-Hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)-2-propanyl 4-hydroxy-3,5-dimethoxybenzoate

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,2R)-1-Hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)-2-propanyl 4-hydroxy-3,5-dimethoxybenzoate

Role

alias

Source

HERB_v2

Preferred

Name

1-(4-Hydroxy-2-methoxyphenyl)-2-(4-hydroxy-3,5-dimethoxybenzoyloxy)-3-(4-hydroxyphenyl)propan-1-ol

Role

alias

Source

HERB_v2

Preferred

Name

1-(4-Hydroxy-2-methoxyphenyl)-2-(4-hydroxy-3,5-dimethoxybenzoyloxy)-3-(4-hydroxyphenyl)propan-1-ol

Role

alias

Source

itcmdb_public

Preferred

Name

1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-yl 4-hydroxy-3,5-dimethoxybenzoate

Role

alias

Source

itcmdb_public

Preferred

Name

1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-yl 4-hydroxy-3,5-dimethoxybenzoate

Role

alias

Source

HERB_v2

Preferred

Name

4-Hydroxy-3,5-dimethoxy-benzoic acid 2-hydroxy-1-(4-hydroxy-benzyl)-2-(4-hydroxy-2-methoxy-phenyl)-ethyl ester

Role

alias

Source

HERB_v2

Preferred

Name

4-Hydroxy-3,5-dimethoxy-benzoic acid 2-hydroxy-1-(4-hydroxy-benzyl)-2-(4-hydroxy-2-methoxy-phenyl)-ethyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

[(1S,2R)-1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-yl] 4-hydroxy-3,5-dimethoxybenzoate

Role

alias

Source

itcmdb_public

Preferred

Name

[(1S,2R)-1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-yl] 4-hydroxy-3,5-dimethoxybenzoate

Role

alias

Source

HERB_v2

Preferred

Name

benzoic acid, 4-hydroxy-3,5-dimethoxy-, (1R,2S)-2-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-1-((4-hydroxyphenyl)methyl)ethyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

benzoic acid, 4-hydroxy-3,5-dimethoxy-, (1R,2S)-2-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-1-[(4-hydroxyphenyl)methyl]ethyl ester

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

刺桐CI TONGCoral-tree(1R,2S)-2-hydroxy-1-(4-hydroxybenzyl)-2-(4-hydroxy-2-methoxyphenyl)ethyl rel-4-hydroxy-3,5-dimethoxybenzoate(1S,2R)-1-Hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)-2-propanyl 4-hydroxy-3,5-dimethoxybenzoate1-(4-Hydroxy-2-methoxyphenyl)-2-(4-hydroxy-3,5-dimethoxybenzoyloxy)-3-(4-hydroxyphenyl)propan-1-ol1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-yl 4-hydroxy-3,5-dimethoxybenzoate4-Hydroxy-3,5-dimethoxy-benzoic acid 2-hydroxy-1-(4-hydroxy-benzyl)-2-(4-hydroxy-2-methoxy-phenyl)-ethyl ester[(1S,2R)-1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-yl] 4-hydroxy-3,5-dimethoxybenzoatebenzoic acid, 4-hydroxy-3,5-dimethoxy-, (1R,2S)-2-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-1-((4-hydroxyphenyl)methyl)ethyl esterbenzoic acid, 4-hydroxy-3,5-dimethoxy-, (1R,2S)-2-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-1-[(4-hydroxyphenyl)methyl]ethyl ester

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN025739

Npass

NPC300233

Tcmid

7351

Pub Chem

637476

Tcmbank

TCMBANKIN037123

Etcm Ingredient

Eryvarinol A

Itcmdb Generated

ITX-INGREDIENT-1F1A71B1ED3D

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C25H26O9/c1-31-19-13-17(27)8-9-18(19)23(28)22(10-14-4-6-16(26)7-5-14)34-25(30)15-11-20(32-2)24(29)21(12-15)33-3/h4-9,11-13,22-23,26-29H,10H2,1-3H3/t22-,23+/m1/s1

Mol Wt

470.4740000000002

Mol Log P

3.330900000000003

In Ch Ikey

ISBPEYMYDJMZGH-PKTZIBPZSA-N

Tcm Name

刺桐

Tcm Name2

CI TONG

Mol2 Path

/TCM_database/2007_3d_all/07352.mol2

Reference

4671

Num Hdonors

Tcm Name En

Coral-tree

Drug Likeness

0.347

Num Hacceptors

Isomeric Smiles

COC1=CC(=CC(=C1O)OC)C(=O)O[C@H](CC2=CC=C(C=C2)O)[C@H](C3=C(C=C(C=C3)O)OC)O

Canonical Smiles

COC1=CC(=CC(=C1O)OC)C(=O)OC(CC2=CC=C(C=C2)O)C(C3=C(C=C(C=C3)O)OC)O

Herb Alias Names

[(1S,2R)-1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-yl] 4-hydroxy-3,5-dimethoxybenzoate(1R,2S)-2-hydroxy-1-(4-hydroxybenzyl)-2-(4-hydroxy-2-methoxyphenyl)ethyl rel-4-hydroxy-3,5-dimethoxybenzoate(1S,2R)-1-Hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)-2-propanyl 4-hydroxy-3,5-dimethoxybenzoate4-Hydroxy-3,5-dimethoxy-benzoic acid 2-hydroxy-1-(4-hydroxy-benzyl)-2-(4-hydroxy-2-methoxy-phenyl)-ethyl esterbenzoic acid, 4-hydroxy-3,5-dimethoxy-, (1R,2S)-2-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-1-[(4-hydroxyphenyl)methyl]ethyl ester((1S,2R)-1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-yl) 4-hydroxy-3,5-dimethoxybenzoate1-(4-Hydroxy-2-methoxyphenyl)-2-(4-hydroxy-3,5-dimethoxybenzoyloxy)-3-(4-hydroxyphenyl)propan-1-olbenzoic acid, 4-hydroxy-3,5-dimethoxy-, (1R,2S)-2-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-1-((4-hydroxyphenyl)methyl)ethyl ester1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-yl 4-hydroxy-3,5-dimethoxybenzoate

Molecular Weight

470.160

Molecular Weight

470.5 g/mol

Molecular Formula

C25H26O9

Molecular Formula

C25H26O9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.333

Quantitative Estimate Of Drug Likeness（Qed）

0.347