IngredientID 14536

Cinnamtannin b1

C45H36O18

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 2Ingredient: 1Target: 4Links: 6

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14536
Core Entity Id: 19322
Source Entity Count: 1
Preferred Name: Cinnamtannin b1
Name En
Pubchem Id: 475277
Smiles Canonical: C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC5=C4C6C(C(O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
Molecular Formula: C45H36O18
Molecular Weight: 864.7650
Inchikey: BYSRPHRKESMCPO-LQNPQWRQSA-N
Inchi: InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37+,38-,39-,40-,41-,44-,45+/m1/s1
Isomeric Smiles: C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC5=C4[C@@H]6[C@H]([C@](O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
Cas Id: 139975-02-3
Ob Score
Mol Logp: 4.2424
Num H Donors: 14
Num H Acceptors: 18
Num Rotatable Bonds: 4
Drug Likeness: 0.1100
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Cinnamtannin B1

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cinnamtannin b1

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cinnamtannin b1

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

长节珠

Role

TCM_name

Source

TCMBank

Preferred

Name

CHANG JIE ZHU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Laevigate Parameria

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3R,4S,8S,14R,15R)-2,8-bis(3,4-dihydroxyphenyl)-4-((2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-8-yl)-3,4-dihydro-2H,14H-8,14-methanobenzo[7,8][1,3]dioxocino[4,5-h]chromene-3,5,11,13,15-pentaol

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

88082-60-4

Role

alias

Source

itcmdb_public

Preferred

Name

88082-60-4

Role

alias

Source

HERB_v2

Preferred

Name

C45H36O18

Role

alias

Source

HERB_v2

Preferred

Name

C45H36O18

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:69304

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:69304

Role

alias

Source

itcmdb_public

Preferred

Name

CinnamtanninB-1

Role

alias

Source

itcmdb_public

Preferred

Name

Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin

Role

alias

Source

itcmdb_public

Preferred

Name

Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin

Role

alias

Source

HERB_v2

Preferred

Name

UNII-H1059K9GIN

Role

alias

Source

HERB_v2

Preferred

Name

UNII-H1059K9GIN

Role

alias

Source

itcmdb_public

Preferred

Name

cinnamtannin B-1

Role

alias

Source

HERB_v2

Preferred

Name

cinnamtannin b-1

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

长节珠CHANG JIE ZHULaevigate Parameria(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol(2R,3R,4S,8S,14R,15R)-2,8-bis(3,4-dihydroxyphenyl)-4-((2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-8-yl)-3,4-dihydro-2H,14H-8,14-methanobenzo[7,8][1,3]dioxocino[4,5-h]chromene-3,5,11,13,15-pentaol88082-60-4C45H36O18CHEBI:69304CinnamtanninB-1Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechinUNII-H1059K9GINcinnamtannin B-1

Cross References

Trusted external identifiers retained for this final record.

Cas

139975-02-3

Herb

HBIN020673

Npass

NPC4809

Tcmid

3725

Tcm Id

17966221295663

Pub Chem

475277

Tcmbank

TCMBANKIN039552

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37+,38-,39-,40-,41-,44-,45+/m1/s1

Mol Wt

864.7650000000008

Cas Id

139975-02-3

Mol Log P

4.242400000000016

In Ch Ikey

BYSRPHRKESMCPO-LQNPQWRQSA-N

Tcm Name

长节珠

Tcm Name2

CHANG JIE ZHU

Mol2 Path

/TCM_database/2007_3d_all/03725.mol2

Reference

3523

Num Hdonors

Tcm Name En

Laevigate Parameria

Drug Likeness

0.11

Num Hacceptors

Isomeric Smiles

C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC5=C4[C@@H]6[C@H]([C@](O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O

Canonical Smiles

C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC5=C4C6C(C(O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O

Herb Alias Names

cinnamtannin B-188082-60-4CinnamtanninB-1CHEBI:69304UNII-H1059K9GIN(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentolEpicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin(2R,3R,4S,8S,14R,15R)-2,8-bis(3,4-dihydroxyphenyl)-4-((2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-8-yl)-3,4-dihydro-2H,14H-8,14-methanobenzo[7,8][1,3]dioxocino[4,5-h]chromene-3,5,11,13,15-pentaolC45H36O18

Molecular Weight

864.76

Molecular Formula

C45H36O18

Num Rotatable Bonds