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
- 22974
- Core Entity Id
- 28724
- Source Entity Count
- 1
- Preferred Name
- Isosabandin
- Name En
- Pubchem Id
- 102194210
- Smiles Canonical
- CC1C(CC2C1C3(C(C4(C(C(C3O2)OC(=O)C)C(C=CC4=O)(C)C(=O)OC)C)CC(=O)OC)C)C5=COC=C5
- Molecular Formula
- C30H38O9
- Molecular Weight
- 542.6250
- Inchikey
- GGQFRMFGTVHMBE-SNZHVWTRSA-N
- Inchi
- InChI=1S/C30H38O9/c1-15-18(17-9-11-37-14-17)12-19-23(15)30(5)20(13-22(33)35-6)29(4)21(32)8-10-28(3,27(34)36-7)25(29)24(26(30)39-19)38-16(2)31/h8-11,14-15,18-20,23-26H,12-13H2,1-7H3/t15-,18-,19-,20-,23-,24-,25+,26-,28-,29+,30-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H](C[C@@H]2[C@@H]1[C@]3([C@@H]([C@@]4([C@@H]([C@H]([C@H]3O2)OC(=O)C)[C@](C=CC4=O)(C)C(=O)OC)C)CC(=O)OC)C)C5=COC=C5
- Cas Id
- Ob Score
- Mol Logp
- 3.8582
- Num H Donors
- 0
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isosabandin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isosabandin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isosabandin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isosabandin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031210
Tcmid
11686
Pub Chem
102194210
Tcmbank
TCMBANKIN042904
Etcm Ingredient
Isosabandin
Itcmdb Generated
ITX-INGREDIENT-9A904A4EC9B9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H38O9/c1-15-18(17-9-11-37-14-17)12-19-23(15)30(5)20(13-22(33)35-6)29(4)21(32)8-10-28(3,27(34)36-7)25(29)24(26(30)39-19)38-16(2)31/h8-11,14-15,18-20,23-26H,12-13H2,1-7H3/t15-,18-,19-,20-,23-,24-,25+,26-,28-,29+,30-/m1/s1
Mol Wt
542.6250000000003
Smiles
CC1C(CC2C1C3(C(C4(C(C(C3O2)OC(=O)C)C(C=CC4=O)(C)C(=O)OC)C)CC(=O)OC)C)C5=COC=C5
Mol Log P
3.858200000000003
In Ch Ikey
GGQFRMFGTVHMBE-SNZHVWTRSA-N
Mol2 Path
/TCM_database/2007_3d_all/11689.mol2
Reference
4910
Num Hdonors
0
Drug Likeness
0.404
Num Hacceptors
9
Isomeric Smiles
C[C@@H]1[C@@H](C[C@@H]2[C@@H]1[C@]3([C@@H]([C@@]4([C@@H]([C@H]([C@H]3O2)OC(=O)C)[C@](C=CC4=O)(C)C(=O)OC)C)CC(=O)OC)C)C5=COC=C5
Canonical Smiles
CC1C(CC2C1C3(C(C4(C(C(C3O2)OC(=O)C)C(C=CC4=O)(C)C(=O)OC)C)CC(=O)OC)C)C5=COC=C5
Molecular Weight
250.050
Molecular Formula
C12H10O6
Molecular Formula
C30H38O9
Molecular Formula
C30H38O9
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.024
Quantitative Estimate Of Drug Likeness（Qed）
0.753