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
- 15187
- Core Entity Id
- 20046
- Source Entity Count
- 1
- Preferred Name
- Cordianal c
- Name En
- Pubchem Id
- 15508094
- Smiles Canonical
- CC1C(C2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)O)C=O)C)C)(C)C)O)C)C
- Molecular Formula
- C30H48O4
- Molecular Weight
- 472.7100
- Inchikey
- DFZQDEPGEMFDMJ-XZUFADRLSA-N
- Inchi
- InChI=1S/C30H48O4/c1-17-18(2)24(33)25(34)30(16-31)15-14-28(6)19(23(17)30)8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-29(21,28)7/h8,16-18,20-25,32-34H,9-15H2,1-7H3/t17-,18-,20-,21+,22-,23-,24+,25+,27-,28+,29+,30-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]2C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2([C@@H]([C@@H]1O)O)C=O)C)C)(C)C)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.1454
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cordianal c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cordianal c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cordianal c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021451
Npass
NPC75283
Tcmid
4043
Pub Chem
15508094
Tcmbank
TCMBANKIN040484
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O4/c1-17-18(2)24(33)25(34)30(16-31)15-14-28(6)19(23(17)30)8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-29(21,28)7/h8,16-18,20-25,32-34H,9-15H2,1-7H3/t17-,18-,20-,21+,22-,23-,24+,25+,27-,28+,29+,30-/m0/s1
Mol Wt
472.7100000000002
Smiles
CC1C(C2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)O)C=O)C)C)(C)C)O)C)C
Mol Log P
5.145400000000007
In Ch Ikey
DFZQDEPGEMFDMJ-XZUFADRLSA-N
Mol2 Path
/TCM_database/2007_3d_all/04043.mol2
Reference
4106
Num Hdonors
3
Drug Likeness
0.364
Num Hacceptors
4
Isomeric Smiles
C[C@H]1[C@@H]([C@H]2C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2([C@@H]([C@@H]1O)O)C=O)C)C)(C)C)O)C)C
Canonical Smiles
CC1C(C2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)O)C=O)C)C)(C)C)O)C)C
Molecular Weight
472.7 g/mol
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Num Rotatable Bonds
1