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
- 28160
- Core Entity Id
- 34485
- Source Entity Count
- 1
- Preferred Name
- Obtusilobinin
- Name En
- Pubchem Id
- 101683080
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(O3)CO)O)O)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)CO)O)O)O
- Molecular Formula
- C47H76O16
- Molecular Weight
- 897.1090
- Inchikey
- MAWVLBJGXBBKLY-KMKSIZFNSA-N
- Inchi
- InChI=1S/C47H76O16/c1-22-30(50)32(52)34(54)38(58-22)62-36-26(21-49)60-40(37(35(36)55)63-39-33(53)31(51)25(20-48)59-39)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)/t22-,24-,25-,26+,27-,28+,29-,30-,31-,32+,33+,34+,35-,36+,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8)(C)C)C(=O)O)C)C)C)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3729
- Num H Donors
- 9
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Obtusilobinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Obtusilobinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
obtusilobinin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037678
Npass
NPC174591
Tcmid
15898
Pub Chem
101683080
Tcmbank
TCMBANKIN039972
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C47H76O16/c1-22-30(50)32(52)34(54)38(58-22)62-36-26(21-49)60-40(37(35(36)55)63-39-33(53)31(51)25(20-48)59-39)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)/t22-,24-,25-,26+,27-,28+,29-,30-,31-,32+,33+,34+,35-,36+,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1
Mol Wt
897.1089999999999
Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(O3)CO)O)O)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)CO)O)O)O
Mol Log P
2.372900000000006
In Ch Ikey
MAWVLBJGXBBKLY-KMKSIZFNSA-N
Mol2 Path
/TCM_database/2007_3d_all/15907.mol2
Reference
660, 1521
Num Hdonors
9
Drug Likeness
0.119
Num Hacceptors
15
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8)(C)C)C(=O)O)C)C)C)CO)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(O3)CO)O)O)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)CO)O)O)O
Molecular Weight
897.1 g/mol
Molecular Formula
C47H76O16
Molecular Formula
C47H76O16
Num Rotatable Bonds
9