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
- 15186
- Core Entity Id
- 20045
- Source Entity Count
- 1
- Preferred Name
- Cordianal b
- Name En
- Pubchem Id
- 15508093
- Smiles Canonical
- CC1C(C2C3=CCC4C5(CCC(=O)C(C5CCC4(C3(CCC2(C(C1O)O)C=O)C)C)(C)C)C)C
- Molecular Formula
- C30H46O4
- Molecular Weight
- 470.6940
- Inchikey
- QWNKLERKRHRLQL-CPVLWHRASA-N
- Inchi
- InChI=1S/C30H46O4/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/h8,16-18,20-21,23-25,33-34H,9-15H2,1-7H3/t17-,18-,20-,21+,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(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC[C@]2([C@@H]([C@@H]1O)O)C=O)C)C)(C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.3536
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cordianal b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cordianal b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cordianal b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021450
Npass
NPC104266
Tcmid
4042
Pub Chem
15508093
Tcmbank
TCMBANKIN039646
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O4/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/h8,16-18,20-21,23-25,33-34H,9-15H2,1-7H3/t17-,18-,20-,21+,23-,24+,25+,27-,28+,29+,30-/m0/s1
Mol Wt
470.6940000000002
Smiles
CC1C(C2C3=CCC4C5(CCC(=O)C(C5CCC4(C3(CCC2(C(C1O)O)C=O)C)C)(C)C)C)C
Mol Log P
5.353600000000006
In Ch Ikey
QWNKLERKRHRLQL-CPVLWHRASA-N
Mol2 Path
/TCM_database/2007_3d_all/04042.mol2
Reference
4106
Num Hdonors
2
Drug Likeness
0.4
Num Hacceptors
4
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]1O)O)C=O)C)C)(C)C)C)C
Canonical Smiles
CC1C(C2C3=CCC4C5(CCC(=O)C(C5CCC4(C3(CCC2(C(C1O)O)C=O)C)C)(C)C)C)C
Molecular Weight
470.7 g/mol
Molecular Formula
C30H46O4
Molecular Formula
C30H46O4
Num Rotatable Bonds
1