IngredientID 14425

Tuberosine a

C19H21NO5

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Herb: 9Ingredient: 1Target: 12Links: 21

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14425
Core Entity Id: 19200
Source Entity Count: 1
Preferred Name: Tuberosine a
Name En
Pubchem Id: 5318530
Smiles Canonical: COC1=C(C=CC(=C1)CCNC(=O)C=CC2=CC(=C(C=C2)O)OC)O
Molecular Formula: C19H21NO5
Molecular Weight: 343.3790
Inchikey: GRXBVKANHNUZNL-YVMONPNESA-N
Inchi: InChI=1S/C19H21NO5/c1-24-17-11-13(3-6-15(17)21)5-8-19(23)20-10-9-14-4-7-16(22)18(12-14)25-2/h3-8,11-12,21-22H,9-10H2,1-2H3,(H,20,23)/b8-5-
Isomeric Smiles: COC1=C(C=CC(=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)OC)O
Cas Id: 155159-01-6
Ob Score: 102.6668
Mol Logp: -0.0398
Num H Donors: 3
Num H Acceptors: 10
Num Rotatable Bonds: 10
Drug Likeness: 0.2410
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Cimicifugamide

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cimicifugamide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cimicifugamide

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cimicifugamide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

N-(3,4-dihydroxycinnamoyl)dopamine; (e)-form,3,3'-di-me ether,4-o-beta-d-galactopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

N-(3,4-dihydroxycinnamoyl)dopamine; (e)-form,3,3'-di-me ether,4-o-beta-d-galactopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Tuberosine A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Tuberosine A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Tuberosine a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Tuberosine a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

cimicifugamide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

cimicifugamide

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

n-(3,4-dihydroxycinnamoyl)dopamine; (e)-form,3,3'-di-me ether,4-o-beta-d-galactopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2Z)-3-(4-Hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxy-3-methoxyphenyl)ethyl)-2-propenamide

Role

alias

Source

HERB_v2

Preferred

Name

(2Z)-3-(4-Hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxy-3-methoxyphenyl)ethyl)-2-propenamide

Role

alias

Source

itcmdb_public

Preferred

Name

(E)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide

Role

alias

Source

itcmdb_public

Preferred

Name

(E)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide

Role

alias

Source

HERB_v2

Preferred

Name

(Z)-3-(4-hydroxy-3-methoxy-phenyl)-N-[2-(4-hydroxy-3-methoxy-phenyl)ethyl]acrylamide

Role

alias

Source

TCMBank

Preferred

Name

(Z)-3-(4-hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxy-3-methoxyphenyl)ethyl)prop-2-enamide

Role

alias

Source

itcmdb_public

Preferred

Name

(Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]prop-2-enamide

Role

alias

Source

HERB_v2

Preferred

Name

(Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]prop-2-enamide

Role

alias

Source

TCMBank

Preferred

Name

2-Propenamide, 3-(4-hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxy-3-methoxyphenyl)ethyl)-, (2Z)-

Role

alias

Source

itcmdb_public

Preferred

Name

2-Propenamide, 3-(4-hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxy-3-methoxyphenyl)ethyl)-, (2Z)-

Role

alias

Source

HERB_v2

Preferred

Name

219773-49-6

Role

alias

Source

itcmdb_public

Preferred

Name

219773-49-6

Role

alias

Source

HERB_v2

Preferred

Name

N-Feruloyl-3-methoxytyramine, (Z)-

Role

alias

Source

HERB_v2

Preferred

Name

N-Feruloyl-3-methoxytyramine, (Z)-

Role

alias

Source

itcmdb_public

Preferred

Name

N-cis-Feruloyl-3-methoxytyramine

Role

alias

Source

itcmdb_public

Preferred

Name

N-cis-Feruloyl-3-methoxytyramine

Role

alias

Source

HERB_v2

Preferred

Name

O65AP545V7

Role

alias

Source

HERB_v2

Preferred

Name

O65AP545V7

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-O65AP545V7

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-O65AP545V7

Role

alias

Source

HERB_v2

Preferred

Name

isocimicifugamide

Role

alias

Source

TCMBank

Preferred

Name

tuberosine a

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

CimicifugamideN-(3,4-dihydroxycinnamoyl)dopamine; (e)-form,3,3'-di-me ether,4-o-beta-d-galactopyranoside(2Z)-3-(4-Hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxy-3-methoxyphenyl)ethyl)-2-propenamide(E)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide(Z)-3-(4-hydroxy-3-methoxy-phenyl)-N-[2-(4-hydroxy-3-methoxy-phenyl)ethyl]acrylamide(Z)-3-(4-hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxy-3-methoxyphenyl)ethyl)prop-2-enamide(Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]prop-2-enamide2-Propenamide, 3-(4-hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxy-3-methoxyphenyl)ethyl)-, (2Z)-219773-49-6N-Feruloyl-3-methoxytyramine, (Z)-N-cis-Feruloyl-3-methoxytyramineO65AP545V7UNII-O65AP545V7isocimicifugamide

Cross References

Trusted external identifiers retained for this final record.

Cas

155159-01-6

Herb

HBIN020556HBIN036229HBIN047306

Npass

NPC239627NPC305944

Tcmid

1132822065

Tcmsp

MOL012051MOL012052

Sym Map

SMIT12865SMIT12866

Tcm Id

2456

Pub Chem

53185305322166

Tcmbank

TCMBANKIN007160TCMBANKIN018774TCMBANKIN061636

Etcm Ingredient

cimicifugamide

Itcmdb Generated

ITX-INGREDIENT-850BD814D5A6

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C19H21NO5/c1-24-17-11-13(3-6-15(17)21)5-8-19(23)20-10-9-14-4-7-16(22)18(12-14)25-2/h3-8,11-12,21-22H,9-10H2,1-2H3,(H,20,23)/b8-5-InChI=1S/C25H31NO10/c1-33-18-11-15(3-6-16(18)28)9-10-26-21(29)8-5-14-4-7-17(19(12-14)34-2)35-25-24(32)23(31)22(30)20(13-27)36-25/h3-8,11-12,20,22-25,27-28,30-32H,9-10,13H2,1-2H3,(H,26,29)/b8-5+/t20-,22+,23+,24-,25-/m1/s1

Mol Wt

343.379505.5200000000002

Cas Id

155159-01-6

Smiles

COC1=C(C=CC(=C1)CCNC(=O)C=CC2=CC(=C(C=C2)O)OC)OCOC1=C(C=CC(=C1)CCNC(=O)C=CC2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O

Mol Log P

-0.039800000000000952.4871

Version

v1,v2

In Ch Ikey

GRXBVKANHNUZNL-YVMONPNESA-NUYSRWDYTMGBBHP-IWAVKSQDSA-N

Ob Score

102.6667939102.666794102.66722.0145595122.0145622.015

Suppress

Num Hdonors

Drug Likeness

0.2410.672

Num Hacceptors

105

Isomeric Smiles

COC1=C(C=CC(=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)OC)OCOC1=C(C=CC(=C1)CCNC(=O)/C=C\C2=CC(=C(C=C2)O)OC)O

Molecule Weight

343.41505.57

Canonical Smiles

COC1=C(C=CC(=C1)CCNC(=O)C=CC2=CC(=C(C=C2)O)OC)OCOC1=C(C=CC(=C1)CCNC(=O)C=CC2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O

Herb Alias Names

(E)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide

Molecular Weight

505.190

Molecular Weight

505.51

Molecular Formula

C25H31NO10

Molecular Formula

C25H31NO10

Molecular Formula

C19H21NO5C25H31NO10

Num Rotatable Bonds

107

Fda Maximum Daily Dose (Fdamdd)

0.022

Quantitative Estimate Of Drug Likeness（Qed）

0.241