Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2373
- Core Entity Id
- 5825
- Source Entity Count
- 1
- Preferred Name
- 2-o-deacetylorthosiphol j
- Name En
- Pubchem Id
- 101228590
- Smiles Canonical
- CC(=O)OC1CC2C(C(C(C(C2(C3C1(C(=O)C(CC3=O)(C)C=C)O)C)OC(=O)C4=CC=CC=C4)O)OC(=O)C)(C)C
- Molecular Formula
- C31H38O10
- Molecular Weight
- 570.6350
- Inchikey
- XLRIHDFQQHCYGO-FYEHOKTBSA-N
- Inchi
- InChI=1S/C31H38O10/c1-8-29(6)15-19(34)23-30(7)20(14-21(39-16(2)32)31(23,38)27(29)37)28(4,5)24(40-17(3)33)22(35)25(30)41-26(36)18-12-10-9-11-13-18/h8-13,20-25,35,38H,1,14-15H2,2-7H3/t20-,21+,22-,23+,24+,25-,29-,30-,31-/m0/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1C[C@@H]2[C@]([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)O)OC(=O)C3=CC=CC=C3)([C@@H]4[C@@]1(C(=O)[C@@](CC4=O)(C)C=C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.5838
- Num H Donors
- 2
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-O-Deacetylorthosiphol J
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-o-deacetylorthosiphol j
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-o-deacetylorthosiphol j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
雄蕊状直管草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIONG RUI ZHUANG ZHI GUAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Big-flowered Javatea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
雄蕊状直管草XIONG RUI ZHUANG ZHI GUAN CAOBig-flowered Javatea
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006235
Npass
NPC221482
Tcmid
4760
Pub Chem
101228590
Tcmbank
TCMBANKIN050336
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H38O10/c1-8-29(6)15-19(34)23-30(7)20(14-21(39-16(2)32)31(23,38)27(29)37)28(4,5)24(40-17(3)33)22(35)25(30)41-26(36)18-12-10-9-11-13-18/h8-13,20-25,35,38H,1,14-15H2,2-7H3/t20-,21+,22-,23+,24+,25-,29-,30-,31-/m0/s1
Mol Wt
570.6350000000003
Mol Log P
2.5838
In Ch Ikey
XLRIHDFQQHCYGO-FYEHOKTBSA-N
Tcm Name
雄蕊状直管草
Tcm Name2
XIONG RUI ZHUANG ZHI GUAN CAO
Mol2 Path
/TCM_database/2007_3d_all/04761.mol2
Reference
4322
Num Hdonors
2
Tcm Name En
Big-flowered Javatea
Drug Likeness
0.307
Num Hacceptors
10
Isomeric Smiles
CC(=O)O[C@@H]1C[C@@H]2[C@]([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)O)OC(=O)C3=CC=CC=C3)([C@@H]4[C@@]1(C(=O)[C@@](CC4=O)(C)C=C)O)C
Canonical Smiles
CC(=O)OC1CC2C(C(C(C(C2(C3C1(C(=O)C(CC3=O)(C)C=C)O)C)OC(=O)C4=CC=CC=C4)O)OC(=O)C)(C)C
Molecular Formula
C31H38O10
Num Rotatable Bonds
5