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
- 8535
- Core Entity Id
- 12656
- Source Entity Count
- 1
- Preferred Name
- 7-o-deacetylorthosiphol b
- Name En
- Pubchem Id
- 10919284
- Smiles Canonical
- CC(=O)OC1C(C(C2(C(C1(C)C)CC(C3(C2C(CC(C3=O)(C)C=C)OC(=O)C4=CC=CC=C4)O)O)C)OC(=O)C5=CC=CC=C5)O
- Molecular Formula
- C36H42O10
- Molecular Weight
- 634.7220
- Inchikey
- AMSVBLSIYZDNCJ-KXWDHPLKSA-N
- Inchi
- InChI=1S/C36H42O10/c1-7-34(5)19-23(45-30(40)21-14-10-8-11-15-21)27-35(6)24(18-25(38)36(27,43)32(34)42)33(3,4)28(44-20(2)37)26(39)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,23-29,38-39,43H,1,18-19H2,2-6H3/t23-,24+,25-,26+,27-,28-,29+,34+,35+,36+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1[C@@H]([C@@H]([C@]2([C@H](C1(C)C)C[C@H]([C@@]3([C@@H]2[C@@H](C[C@](C3=O)(C)C=C)OC(=O)C4=CC=CC=C4)O)O)C)OC(=O)C5=CC=CC=C5)O
- Cas Id
- Ob Score
- Mol Logp
- 3.6695
- Num H Donors
- 3
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-O-Deacetylorthosiphol B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-o-deacetylorthosiphol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-o-deacetylorthosiphol b
Role
preferred
Source
HERB_v2
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
HBIN013392
Npass
NPC275861
Tcmid
4758
Pub Chem
10919284
Tcmbank
TCMBANKIN040313
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H42O10/c1-7-34(5)19-23(45-30(40)21-14-10-8-11-15-21)27-35(6)24(18-25(38)36(27,43)32(34)42)33(3,4)28(44-20(2)37)26(39)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,23-29,38-39,43H,1,18-19H2,2-6H3/t23-,24+,25-,26+,27-,28-,29+,34+,35+,36+/m1/s1
Mol Wt
634.7220000000003
Mol Log P
3.669500000000004
In Ch Ikey
AMSVBLSIYZDNCJ-KXWDHPLKSA-N
Tcm Name
雄蕊状直管草
Tcm Name2
XIONG RUI ZHUANG ZHI GUAN CAO
Mol2 Path
/TCM_database/2007_3d_all/04759.mol2
Reference
4322
Num Hdonors
3
Tcm Name En
Big-flowered Javatea
Drug Likeness
0.243
Num Hacceptors
10
Isomeric Smiles
CC(=O)O[C@@H]1[C@@H]([C@@H]([C@]2([C@H](C1(C)C)C[C@H]([C@@]3([C@@H]2[C@@H](C[C@](C3=O)(C)C=C)OC(=O)C4=CC=CC=C4)O)O)C)OC(=O)C5=CC=CC=C5)O
Canonical Smiles
CC(=O)OC1C(C(C2(C(C1(C)C)CC(C3(C2C(CC(C3=O)(C)C=C)OC(=O)C4=CC=CC=C4)O)O)C)OC(=O)C5=CC=CC=C5)O
Molecular Formula
C36H42O10
Num Rotatable Bonds
6