Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11311
- Core Entity Id
- 15739
- Source Entity Count
- 1
- Preferred Name
- Arecatannin b1
- Name En
- Pubchem Id
- 14237657
- Smiles Canonical
- C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O
- Molecular Formula
- C45H38O18
- Molecular Weight
- 866.7810
- Inchikey
- PBYRKMXDROOXMU-XKDUFCMJSA-N
- Inchi
- InChI=1S/C45H38O18/c46-18-10-26(53)33-32(11-18)62-43(16-2-5-21(48)24(51)8-16)40(59)37(33)35-27(54)13-28(55)36-38(41(60)44(63-45(35)36)17-3-6-22(49)25(52)9-17)34-29(56)14-31-19(39(34)58)12-30(57)42(61-31)15-1-4-20(47)23(50)7-15/h1-11,13-14,30,37-38,40-44,46-60H,12H2/t30-,37+,38-,40+,41+,42+,43+,44+/m0/s1
- Isomeric Smiles
- C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@@H]5[C@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O
- Cas Id
- 79763-28-3
- Ob Score
- Mol Logp
- 4.4439
- Num H Donors
- 15
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Arecatannin B1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Arecatannin b1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Arecatannin b1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
arecatannin b1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,2'R,2''R,3R,3'R,3''S,4R,4'S)-2,2',2''-Tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro(4,8':4',6''-ter-2H-1-benzopyran)-3,3',3'',5,5',5'',7,7',7''-nonol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,2'R,2''R,3R,3'R,3''S,4R,4'S)-2,2',2''-Tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro(4,8':4',6''-ter-2H-1-benzopyran)-3,3',3'',5,5',5'',7,7',7''-nonol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,2'R,2''R,3R,3'R,3''S,4R,4'S)-2,2',2''-tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-2H,2'H,2''H-4,8':4',6''-terchromene-3,3',3'',5,5',5'',7,7',7''-nonol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,2'R,2''R,3R,3'R,3''S,4R,4'S)-2,2',2''-tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-2H,2'H,2''H-4,8':4',6''-terchromene-3,3',3'',5,5',5'',7,7',7''-nonol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4,8':4',6''-Ter-2H-1-benzopyran)-3,3',3'',5,5',5'',7,7',7''-nonol, 2,2',2''-tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-, (2R,2'R,2''R,3R,3'R,3''S,4R,4'S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
(4,8':4',6''-Ter-2H-1-benzopyran)-3,3',3'',5,5',5'',7,7',7''-nonol, 2,2',2''-tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-, (2R,2'R,2''R,3R,3'R,3''S,4R,4'S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3S8S4BYC2M
Role
alias
Source
itcmdb_public
Preferred
No
Name
3S8S4BYC2M
Role
alias
Source
HERB_v2
Preferred
No
Name
79763-28-3
Role
alias
Source
HERB_v2
Preferred
No
Name
79763-28-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:75642
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:75642
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3S8S4BYC2M
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3S8S4BYC2M
Role
alias
Source
itcmdb_public
Preferred
No
Name
epicatechin-(4beta->8)-epicatechin-(4beta->6)-catechin
Role
alias
Source
HERB_v2
Preferred
No
Name
epicatechin-(4beta->8)-epicatechin-(4beta->6)-catechin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,2'R,2''R,3R,3'R,3''S,4R,4'S)-2,2',2''-Tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro(4,8':4',6''-ter-2H-1-benzopyran)-3,3',3'',5,5',5'',7,7',7''-nonol(2R,2'R,2''R,3R,3'R,3''S,4R,4'S)-2,2',2''-tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-2H,2'H,2''H-4,8':4',6''-terchromene-3,3',3'',5,5',5'',7,7',7''-nonol(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol(4,8':4',6''-Ter-2H-1-benzopyran)-3,3',3'',5,5',5'',7,7',7''-nonol, 2,2',2''-tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-, (2R,2'R,2''R,3R,3'R,3''S,4R,4'S)-3S8S4BYC2M79763-28-3CHEBI:75642UNII-3S8S4BYC2Mepicatechin-(4beta->8)-epicatechin-(4beta->6)-catechin
Cross References
Trusted external identifiers retained for this final record.
Cas
79763-28-3
Herb
HBIN016697
Npass
NPC76733
Tcmid
38750
Tcm Id
6688
Pub Chem
14237657
Tcmbank
TCMBANKIN003695
Etcm Ingredient
Arecatannin B1
Itcmdb Generated
ITX-INGREDIENT-1E44CDA7FE47
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C45H38O18/c46-18-10-26(53)33-32(11-18)62-43(16-2-5-21(48)24(51)8-16)40(59)37(33)35-27(54)13-28(55)36-38(41(60)44(63-45(35)36)17-3-6-22(49)25(52)9-17)34-29(56)14-31-19(39(34)58)12-30(57)42(61-31)15-1-4-20(47)23(50)7-15/h1-11,13-14,30,37-38,40-44,46-60H,12H2/t30-,37+,38-,40+,41+,42+,43+,44+/m0/s1
Mol Wt
866.7810000000007
Cas Id
79763-28-3
Smiles
C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O
Mol Log P
4.443900000000015
In Ch Ikey
PBYRKMXDROOXMU-XKDUFCMJSA-N
Num Hdonors
15
Drug Likeness
0.106
Num Hacceptors
18
Isomeric Smiles
C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@@H]5[C@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O
Canonical Smiles
C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O
Herb Alias Names
79763-28-33S8S4BYC2MUNII-3S8S4BYC2MCHEBI:75642(2R,2'R,2''R,3R,3'R,3''S,4R,4'S)-2,2',2''-Tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro(4,8':4',6''-ter-2H-1-benzopyran)-3,3',3'',5,5',5'',7,7',7''-nonol(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol(4,8':4',6''-Ter-2H-1-benzopyran)-3,3',3'',5,5',5'',7,7',7''-nonol, 2,2',2''-tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-, (2R,2'R,2''R,3R,3'R,3''S,4R,4'S)-epicatechin-(4beta->8)-epicatechin-(4beta->6)-catechin(2R,2'R,2''R,3R,3'R,3''S,4R,4'S)-2,2',2''-tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-2H,2'H,2''H-4,8':4',6''-terchromene-3,3',3'',5,5',5'',7,7',7''-nonol
Molecular Weight
170.020
Molecular Weight
866.77
Molecular Formula
C7H6O5
Molecular Formula
C45H38O18
Molecular Formula
C45H38O18
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.460