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
- 15188
- Core Entity Id
- 20047
- Source Entity Count
- 1
- Preferred Name
- Cordianone
- Name En
- Pubchem Id
- 15508092
- Smiles Canonical
- CC1C(C2C3=CCC4C5(CCC(=O)C(C5C(CC4(C3(CCC2(C(C1O)O)COC(=O)C)C)C)O)(C)C)C)C
- Molecular Formula
- C32H50O6
- Molecular Weight
- 530.7460
- Inchikey
- VOBAGMPXXJJXJW-RSIPRWAKSA-N
- Inchi
- InChI=1S/C32H50O6/c1-17-18(2)25(36)27(37)32(16-38-19(3)33)14-13-30(7)20(24(17)32)9-10-22-29(6)12-11-23(35)28(4,5)26(29)21(34)15-31(22,30)8/h9,17-18,21-22,24-27,34,36-37H,10-16H2,1-8H3/t17-,18-,21+,22+,24-,25+,26-,27+,29+,30+,31+,32-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]2C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5[C@@H](C[C@]4([C@@]3(CC[C@]2([C@@H]([C@@H]1O)O)COC(=O)C)C)C)O)(C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.6886
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cordianone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cordianone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cordianone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021452
Npass
NPC135058
Tcmid
4044
Pub Chem
15508092
Tcmbank
TCMBANKIN046742
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H50O6/c1-17-18(2)25(36)27(37)32(16-38-19(3)33)14-13-30(7)20(24(17)32)9-10-22-29(6)12-11-23(35)28(4,5)26(29)21(34)15-31(22,30)8/h9,17-18,21-22,24-27,34,36-37H,10-16H2,1-8H3/t17-,18-,21+,22+,24-,25+,26-,27+,29+,30+,31+,32-/m0/s1
Mol Wt
530.7460000000003
Smiles
CC1C(C2C3=CCC4C5(CCC(=O)C(C5C(CC4(C3(CCC2(C(C1O)O)COC(=O)C)C)C)O)(C)C)C)C
Mol Log P
4.688600000000005
In Ch Ikey
VOBAGMPXXJJXJW-RSIPRWAKSA-N
Mol2 Path
/TCM_database/2007_3d_all/04044.mol2
Reference
4106
Num Hdonors
3
Drug Likeness
0.354
Num Hacceptors
6
Isomeric Smiles
C[C@H]1[C@@H]([C@H]2C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5[C@@H](C[C@]4([C@@]3(CC[C@]2([C@@H]([C@@H]1O)O)COC(=O)C)C)C)O)(C)C)C)C
Canonical Smiles
CC1C(C2C3=CCC4C5(CCC(=O)C(C5C(CC4(C3(CCC2(C(C1O)O)COC(=O)C)C)C)O)(C)C)C)C
Molecular Weight
530.7 g/mol
Molecular Formula
C32H50O6
Molecular Formula
C32H50O6
Num Rotatable Bonds
2