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
- 29111
- Core Entity Id
- 35544
- Source Entity Count
- 1
- Preferred Name
- Parameritannin a2
- Name En
- Pubchem Id
- 16181284
- Smiles Canonical
- C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C5C6C(C(OC7=CC(=CC(=C67)O)O)(OC5=C8C9C(C(OC1=CC(=CC(=C91)O)O)(OC8=C34)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
- Molecular Formula
- C60H46O24
- Molecular Weight
- 1151.0040
- Inchikey
- ZEYQBFDUFXKGFS-VUHQIPKJSA-N
- Inchi
- InChI=1S/C60H46O24/c61-23-13-35(72)41-39(15-23)81-59(21-3-7-28(65)33(70)11-21)57(77)45(41)48-54-47(55-49(56(48)84-59)46-42-36(73)14-24(62)16-40(42)82-60(83-55,58(46)78)22-4-8-29(66)34(71)12-22)44(50(76)52(80-54)20-2-6-27(64)32(69)10-20)43-37(74)18-30(67)25-17-38(75)51(79-53(25)43)19-1-5-26(63)31(68)9-19/h1-16,18,38,44-46,50-52,57-58,61-78H,17H2/t38-,44+,45-,46+,50-,51-,52-,57-,58-,59+,60+/m1/s1
- Isomeric Smiles
- C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C5[C@@H]6[C@H]([C@@](OC7=CC(=CC(=C67)O)O)(OC5=C8[C@H]9[C@H]([C@@](OC1=CC(=CC(=C91)O)O)(OC8=C34)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)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
- 5.4898
- Num H Donors
- 18
- Num H Acceptors
- 24
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.0950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Parameritannin A2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Parameritannin a2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Parameritannin a2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
长节珠
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG JIE ZHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Laevigate Parameria
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
长节珠CHANG JIE ZHULaevigate Parameria
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038842
Tcmid
16643
Pub Chem
16181284
Tcmbank
TCMBANKIN050330
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C60H46O24/c61-23-13-35(72)41-39(15-23)81-59(21-3-7-28(65)33(70)11-21)57(77)45(41)48-54-47(55-49(56(48)84-59)46-42-36(73)14-24(62)16-40(42)82-60(83-55,58(46)78)22-4-8-29(66)34(71)12-22)44(50(76)52(80-54)20-2-6-27(64)32(69)10-20)43-37(74)18-30(67)25-17-38(75)51(79-53(25)43)19-1-5-26(63)31(68)9-19/h1-16,18,38,44-46,50-52,57-58,61-78H,17H2/t38-,44+,45-,46+,50-,51-,52-,57-,58-,59+,60+/m1/s1
Mol Wt
1151.004000000001
Mol Log P
5.489800000000014
In Ch Ikey
ZEYQBFDUFXKGFS-VUHQIPKJSA-N
Tcm Name
长节珠
Tcm Name2
CHANG JIE ZHU
Mol2 Path
/TCM_database/2007_3d_all/16655.mol2
Reference
3523
Num Hdonors
18
Tcm Name En
Laevigate Parameria
Drug Likeness
0.095
Num Hacceptors
24
Isomeric Smiles
C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C5[C@@H]6[C@H]([C@@](OC7=CC(=CC(=C67)O)O)(OC5=C8[C@H]9[C@H]([C@@](OC1=CC(=CC(=C91)O)O)(OC8=C34)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)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=C5C6C(C(OC7=CC(=CC(=C67)O)O)(OC5=C8C9C(C(OC1=CC(=CC(=C91)O)O)(OC8=C34)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
Molecular Weight
1151 g/mol
Molecular Formula
C60H46O24
Num Rotatable Bonds
5