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
- 5032
- Core Entity Id
- 8785
- Source Entity Count
- 1
- Preferred Name
- 3-o-deacetylorthosiphol i
- Name En
- Pubchem Id
- 101228589
- Smiles Canonical
- CC(=O)OC1C(C(C2CC(C3(C(C2(C1OC(=O)C4=CC=CC=C4)C)C(=O)CC(C3=O)(C)C=C)O)O)(C)C)O
- Molecular Formula
- C29H36O9
- Molecular Weight
- 528.5980
- Inchikey
- JUOHHHMQFLSSHX-SKLQCFIISA-N
- Inchi
- InChI=1S/C29H36O9/c1-7-27(5)14-17(31)21-28(6)18(13-19(32)29(21,36)25(27)35)26(3,4)22(33)20(37-15(2)30)23(28)38-24(34)16-11-9-8-10-12-16/h7-12,18-23,32-33,36H,1,13-14H2,2-6H3/t18-,19+,20-,21+,22+,23-,27-,28-,29-/m0/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1[C@@H]([C@]2([C@@H](C[C@H]([C@@]3([C@@H]2C(=O)C[C@](C3=O)(C)C=C)O)O)C([C@@H]1O)(C)C)C)OC(=O)C4=CC=CC=C4
- Cas Id
- Ob Score
- Mol Logp
- 2.0130
- Num H Donors
- 3
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-O-Deacetylorthosiphol I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-o-deacetylorthosiphol i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-deacetylorthosiphol i
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
HBIN009309
Npass
NPC163699
Tcmid
4759
Pub Chem
101228589
Tcmbank
TCMBANKIN038249
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H36O9/c1-7-27(5)14-17(31)21-28(6)18(13-19(32)29(21,36)25(27)35)26(3,4)22(33)20(37-15(2)30)23(28)38-24(34)16-11-9-8-10-12-16/h7-12,18-23,32-33,36H,1,13-14H2,2-6H3/t18-,19+,20-,21+,22+,23-,27-,28-,29-/m0/s1
Mol Wt
528.5980000000003
Mol Log P
2.012999999999999
In Ch Ikey
JUOHHHMQFLSSHX-SKLQCFIISA-N
Tcm Name
雄蕊状直管草
Tcm Name2
XIONG RUI ZHUANG ZHI GUAN CAO
Mol2 Path
/TCM_database/2007_3d_all/04760.mol2
Reference
4322, 4741
Num Hdonors
3
Tcm Name En
Big-flowered Javatea
Drug Likeness
0.394
Num Hacceptors
9
Isomeric Smiles
CC(=O)O[C@@H]1[C@@H]([C@]2([C@@H](C[C@H]([C@@]3([C@@H]2C(=O)C[C@](C3=O)(C)C=C)O)O)C([C@@H]1O)(C)C)C)OC(=O)C4=CC=CC=C4
Canonical Smiles
CC(=O)OC1C(C(C2CC(C3(C(C2(C1OC(=O)C4=CC=CC=C4)C)C(=O)CC(C3=O)(C)C=C)O)O)(C)C)O
Molecular Formula
C29H36O9
Num Rotatable Bonds
4