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
- 5405
- Core Entity Id
- 9198
- Source Entity Count
- 1
- Preferred Name
- 3t-o-beta-d-galactopyranosylcinnamtannin b1
- Name En
- Pubchem Id
- 102594774
- 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)OC9C(C(C(C(O9)CO)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
- Molecular Formula
- C51H46O23
- Molecular Weight
- 1026.9060
- Inchikey
- XIFRPUIQXADIQI-PHPFWZQASA-N
- Inchi
- InChI=1S/C51H46O23/c52-15-34-41(65)43(67)44(68)50(69-34)72-49-40-35-28(61)10-19(53)11-32(35)73-51(49,18-3-6-23(56)27(60)9-18)74-33-14-30(63)37-39(42(66)46(71-48(37)38(33)40)17-2-5-22(55)26(59)8-17)36-29(62)13-24(57)20-12-31(64)45(70-47(20)36)16-1-4-21(54)25(58)7-16/h1-11,13-14,31,34,39-46,49-50,52-68H,12,15H2/t31-,34-,39?,40+,41+,42-,43+,44-,45-,46-,49-,50+,51+/m1/s1
- Isomeric Smiles
- C1[C@H]([C@H](OC2=C1C(=CC(=C2C3[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[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.0666
- Num H Donors
- 17
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3t-o-beta-d-galactopyranosylcinnamtannin b1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3t-o-beta-d-galactopyranosylcinnamtannin b1
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009747
Npass
NPC287695
Tcmid
8050
Pub Chem
102594774
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C51H46O23/c52-15-34-41(65)43(67)44(68)50(69-34)72-49-40-35-28(61)10-19(53)11-32(35)73-51(49,18-3-6-23(56)27(60)9-18)74-33-14-30(63)37-39(42(66)46(71-48(37)38(33)40)17-2-5-22(55)26(59)8-17)36-29(62)13-24(57)20-12-31(64)45(70-47(20)36)16-1-4-21(54)25(58)7-16/h1-11,13-14,31,34,39-46,49-50,52-68H,12,15H2/t31-,34-,39?,40+,41+,42-,43+,44-,45-,46-,49-,50+,51+/m1/s1
Mol Wt
1026.906000000001
Mol Log P
2.066600000000012
In Ch Ikey
XIFRPUIQXADIQI-PHPFWZQASA-N
Num Hdonors
17
Drug Likeness
0.102
Num Hacceptors
23
Isomeric Smiles
C1[C@H]([C@H](OC2=C1C(=CC(=C2C3[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[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)C1=CC(=C(C=C1)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)OC9C(C(C(C(O9)CO)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
Molecular Formula
C51H46O23
Num Rotatable Bonds
7