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
- 5403
- Core Entity Id
- 9196
- Source Entity Count
- 1
- Preferred Name
- 3t-o-alpha-l-arabinopyranosylcinnamtannin b1
- Name En
- Pubchem Id
- 102594773
- 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(CO9)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
- Molecular Formula
- C50H44O22
- Molecular Weight
- 996.8800
- Inchikey
- QWIMQWJUSBZQGZ-QDLKWKHRSA-N
- Inchi
- InChI=1S/C50H44O22/c51-19-10-28(59)35-33(11-19)71-50(18-3-6-23(54)27(58)9-18)48(70-49-43(66)41(64)32(63)15-67-49)40(35)38-34(72-50)14-30(61)37-39(42(65)45(69-47(37)38)17-2-5-22(53)26(57)8-17)36-29(60)13-24(55)20-12-31(62)44(68-46(20)36)16-1-4-21(52)25(56)7-16/h1-11,13-14,31-32,39-45,48-49,51-66H,12,15H2/t31-,32+,39?,40+,41+,42-,43-,44-,45-,48-,49+,50+/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](CO9)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
- 2.7057
- Num H Donors
- 16
- Num H Acceptors
- 22
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3t-o-alpha-l-arabinopyranosylcinnamtannin b1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3t-o-alpha-l-arabinopyranosylcinnamtannin b1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009745
Npass
NPC160026
Tcmid
1562
Pub Chem
102594773
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C50H44O22/c51-19-10-28(59)35-33(11-19)71-50(18-3-6-23(54)27(58)9-18)48(70-49-43(66)41(64)32(63)15-67-49)40(35)38-34(72-50)14-30(61)37-39(42(65)45(69-47(37)38)17-2-5-22(53)26(57)8-17)36-29(60)13-24(55)20-12-31(62)44(68-46(20)36)16-1-4-21(52)25(56)7-16/h1-11,13-14,31-32,39-45,48-49,51-66H,12,15H2/t31-,32+,39?,40+,41+,42-,43-,44-,45-,48-,49+,50+/m1/s1
Mol Wt
996.8800000000009
Mol Log P
2.705700000000014
In Ch Ikey
QWIMQWJUSBZQGZ-QDLKWKHRSA-N
Num Hdonors
16
Drug Likeness
0.107
Num Hacceptors
22
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](CO9)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(CO9)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
Molecular Formula
C50H44O22
Num Rotatable Bonds
6