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
- 15184
- Core Entity Id
- 20042
- Source Entity Count
- 1
- Preferred Name
- Cordiaketal b
- Name En
- Pubchem Id
- 101109198
- Smiles Canonical
- CC1C(C2C3=CCC4C(C3(CCC2(C(C1O)O)COC(=O)C)C)(CCC5C46CCC(C5(C)C)(OC6)O)C)C
- Molecular Formula
- C32H50O6
- Molecular Weight
- 530.7460
- Inchikey
- VNRFVSASQWQKLA-NEVYWUPCSA-N
- Inchi
- InChI=1S/C32H50O6/c1-18-19(2)25(34)26(35)31(16-37-20(3)33)13-12-28(6)21(24(18)31)8-9-23-29(28,7)11-10-22-27(4,5)32(36)15-14-30(22,23)17-38-32/h8,18-19,22-26,34-36H,9-17H2,1-7H3/t18-,19-,22-,23-,24-,25+,26+,28+,29+,30+,31-,32-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2([C@@H]([C@@H]1O)O)COC(=O)C)C)(CC[C@@H]5[C@]46CC[C@@](C5(C)C)(OC6)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.8476
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cordiaketal b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cordiaketal b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cordiaketal b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021448
Npass
NPC283323
Tcmid
4040
Pub Chem
101109198
Tcmbank
TCMBANKIN040727
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H50O6/c1-18-19(2)25(34)26(35)31(16-37-20(3)33)13-12-28(6)21(24(18)31)8-9-23-29(28,7)11-10-22-27(4,5)32(36)15-14-30(22,23)17-38-32/h8,18-19,22-26,34-36H,9-17H2,1-7H3/t18-,19-,22-,23-,24-,25+,26+,28+,29+,30+,31-,32-/m0/s1
Mol Wt
530.7460000000004
Smiles
CC1C(C2C3=CCC4C(C3(CCC2(C(C1O)O)COC(=O)C)C)(CCC5C46CCC(C5(C)C)(OC6)O)C)C
Mol Log P
4.847600000000006
In Ch Ikey
VNRFVSASQWQKLA-NEVYWUPCSA-N
Mol2 Path
/TCM_database/2007_3d_all/04040.mol2
Reference
4106
Num Hdonors
3
Drug Likeness
0.349
Num Hacceptors
6
Isomeric Smiles
C[C@H]1[C@@H]([C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2([C@@H]([C@@H]1O)O)COC(=O)C)C)(CC[C@@H]5[C@]46CC[C@@](C5(C)C)(OC6)O)C)C
Canonical Smiles
CC1C(C2C3=CCC4C(C3(CCC2(C(C1O)O)COC(=O)C)C)(CCC5C46CCC(C5(C)C)(OC6)O)C)C
Molecular Weight
530.7 g/mol
Molecular Formula
C32H50O6
Molecular Formula
C32H50O6
Num Rotatable Bonds
2