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
- 15185
- Core Entity Id
- 20043
- Source Entity Count
- 1
- Preferred Name
- Cordianal a
- Name En
- Pubchem Id
- 15508091
- Smiles Canonical
- CC1C(C2C3=CCC4C5(CCC(=O)C(C5CCC4(C3(CCC2(C(C1OC(=O)C)O)C=O)C)C)(C)C)C)C
- Molecular Formula
- C32H48O5
- Molecular Weight
- 512.7310
- Inchikey
- XLSJRKQGYHXWDD-VDQUZDDISA-N
- Inchi
- InChI=1S/C32H48O5/c1-18-19(2)26(37-20(3)34)27(36)32(17-33)16-15-30(7)21(25(18)32)9-10-23-29(6)13-12-24(35)28(4,5)22(29)11-14-31(23,30)8/h9,17-19,22-23,25-27,36H,10-16H2,1-8H3/t18-,19-,22-,23+,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]5CC[C@]4([C@@]3(CC[C@]2([C@@H]([C@@H]1OC(=O)C)O)C=O)C)C)(C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.9244
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cordianal a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cordianal a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cordianal a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021449
Tcmid
4041
Pub Chem
15508091
Tcmbank
TCMBANKIN039810
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H48O5/c1-18-19(2)26(37-20(3)34)27(36)32(17-33)16-15-30(7)21(25(18)32)9-10-23-29(6)13-12-24(35)28(4,5)22(29)11-14-31(23,30)8/h9,17-19,22-23,25-27,36H,10-16H2,1-8H3/t18-,19-,22-,23+,25-,26+,27+,29-,30+,31+,32-/m0/s1
Mol Wt
512.7310000000003
Smiles
CC1C(C2C3=CCC4C5(CCC(=O)C(C5CCC4(C3(CCC2(C(C1OC(=O)C)O)C=O)C)C)(C)C)C)C
Mol Log P
5.924400000000007
In Ch Ikey
XLSJRKQGYHXWDD-VDQUZDDISA-N
Mol2 Path
/TCM_database/2007_3d_all/04041.mol2
Reference
4106
Num Hdonors
1
Drug Likeness
0.282
Num Hacceptors
5
Isomeric Smiles
C[C@H]1[C@@H]([C@H]2C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC[C@]2([C@@H]([C@@H]1OC(=O)C)O)C=O)C)C)(C)C)C)C
Canonical Smiles
CC1C(C2C3=CCC4C5(CCC(=O)C(C5CCC4(C3(CCC2(C(C1OC(=O)C)O)C=O)C)C)(C)C)C)C
Molecular Weight
512.7 g/mol
Molecular Formula
C32H48O5
Molecular Formula
C32H48O5
Num Rotatable Bonds
2