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
- 32343
- Core Entity Id
- 39141
- Source Entity Count
- 1
- Preferred Name
- Sakerinol b
- Name En
- Pubchem Id
- 101059287
- Smiles Canonical
- CC(=CCOC1=C(C=C(C=C1)CCNC(=O)C=CS(=O)(=O)C)O)CCC=C(C)CO
- Molecular Formula
- C22H31NO6S
- Molecular Weight
- 437.5580
- Inchikey
- HQPXIDJWLNJWEK-VXCAGMOMSA-N
- Inchi
- InChI=1S/C22H31NO6S/c1-17(5-4-6-18(2)16-24)10-13-29-21-8-7-19(15-20(21)25)9-12-23-22(26)11-14-30(3,27)28/h6-8,10-11,14-15,24-25H,4-5,9,12-13,16H2,1-3H3,(H,23,26)/b14-11+,17-10+,18-6-
- Isomeric Smiles
- C/C(=C\COC1=C(C=C(C=C1)CCNC(=O)/C=C/S(=O)(=O)C)O)/CC/C=C(/C)\CO
- Cas Id
- Ob Score
- Mol Logp
- 2.6531
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.3420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sakerinol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sakerinol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sakerinol b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042831
Npass
NPC90574
Tcmid
19156
Pub Chem
101059287
Tcmbank
TCMBANKIN042091
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H31NO6S/c1-17(5-4-6-18(2)16-24)10-13-29-21-8-7-19(15-20(21)25)9-12-23-22(26)11-14-30(3,27)28/h6-8,10-11,14-15,24-25H,4-5,9,12-13,16H2,1-3H3,(H,23,26)/b14-11+,17-10+,18-6-
Mol Wt
437.5580000000003
Smiles
CC(=CCOC1=C(C=C(C=C1)CCNC(=O)C=CS(=O)(=O)C)O)CCC=C(C)CO
Mol Log P
2.653100000000002
In Ch Ikey
HQPXIDJWLNJWEK-VXCAGMOMSA-N
Mol2 Path
/TCM_database/2007_3d_all/19171.mol2
Reference
3956
Num Hdonors
3
Drug Likeness
0.342
Num Hacceptors
6
Isomeric Smiles
C/C(=C\COC1=C(C=C(C=C1)CCNC(=O)/C=C/S(=O)(=O)C)O)/CC/C=C(/C)\CO
Canonical Smiles
CC(=CCOC1=C(C=C(C=C1)CCNC(=O)C=CS(=O)(=O)C)O)CCC=C(C)CO
Molecular Weight
437.6 g/mol
Molecular Formula
C22H31NO6S
Molecular Formula
C22H31NO6S
Num Rotatable Bonds
12