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
- 28159
- Core Entity Id
- 34484
- Source Entity Count
- 1
- Preferred Name
- Obtusilobin
- Name En
- Pubchem Id
- 101683079
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)O)C)C)C)OC7C(C(C(O7)CO)O)O)O)O
- Molecular Formula
- C41H66O11
- Molecular Weight
- 734.9680
- Inchikey
- MNMHIBVJKGHGAQ-HVUPOBLPSA-N
- Inchi
- InChI=1S/C41H66O11/c1-21-28(43)30(45)32(52-33-31(46)29(44)24(20-42)50-33)34(49-21)51-27-12-13-38(6)25(37(27,4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,48)/t21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,33-,34-,38-,39+,40+,41-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.5487
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Obtusilobin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Obtusilobin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Obtusilobin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
钝裂银莲花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUN LIE YIN LIAN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Obtuselobed Anemone
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
钝裂银莲花DUN LIE YIN LIAN HUAObtuselobed Anemone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037677
Npass
NPC57122
Tcmid
15897
Pub Chem
101683079
Tcmbank
TCMBANKIN049511
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H66O11/c1-21-28(43)30(45)32(52-33-31(46)29(44)24(20-42)50-33)34(49-21)51-27-12-13-38(6)25(37(27,4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,48)/t21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,33-,34-,38-,39+,40+,41-/m0/s1
Mol Wt
734.9680000000006
Mol Log P
4.548700000000008
In Ch Ikey
MNMHIBVJKGHGAQ-HVUPOBLPSA-N
Tcm Name
钝裂银莲花
Tcm Name2
DUN LIE YIN LIAN HUA
Mol2 Path
/TCM_database/2007_3d_all/15906.mol2
Reference
660, 1521
Num Hdonors
6
Tcm Name En
Obtuselobed Anemone
Drug Likeness
0.167
Num Hacceptors
10
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)O)C)C)C)OC7C(C(C(O7)CO)O)O)O)O
Molecular Weight
735 g/mol
Molecular Formula
C41H66O11
Num Rotatable Bonds
6