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
- 36767
- Core Entity Id
- 44064
- Source Entity Count
- 1
- Preferred Name
- Withaphysalin b
- Name En
- Pubchem Id
- 23266151
- Smiles Canonical
- CC1=C(C(=O)OC(C1)C2(C3CCC4C3(CCC5C4CC6C7(C5(C(=O)C=CC7)C)O6)C(O2)O)C)C
- Molecular Formula
- C28H36O6
- Molecular Weight
- 468.5900
- Inchikey
- MXOCXQXKLBHAGC-AWZDPCJNSA-N
- Inchi
- InChI=1S/C28H36O6/c1-14-12-21(32-23(30)15(14)2)26(4)19-8-7-18-16-13-22-28(33-22)10-5-6-20(29)25(28,3)17(16)9-11-27(18,19)24(31)34-26/h5-6,16-19,21-22,24,31H,7-13H2,1-4H3/t16-,17+,18+,19-,21-,22-,24?,25+,26-,27-,28-/m1/s1
- Isomeric Smiles
- CC1=C(C(=O)O[C@H](C1)[C@]2([C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)C=CC7)C)O6)C(O2)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.8610
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Withaphysalin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Withaphysalin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
withaphysalin b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048326
Tcmid
22701
Pub Chem
23266151
Tcmbank
TCMBANKIN006819
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H36O6/c1-14-12-21(32-23(30)15(14)2)26(4)19-8-7-18-16-13-22-28(33-22)10-5-6-20(29)25(28,3)17(16)9-11-27(18,19)24(31)34-26/h5-6,16-19,21-22,24,31H,7-13H2,1-4H3/t16-,17+,18+,19-,21-,22-,24?,25+,26-,27-,28-/m1/s1
Mol Wt
468.5900000000003
Smiles
CC1=C(C(=O)OC(C1)C2(C3CCC4C3(CCC5C4CC6C7(C5(C(=O)C=CC7)C)O6)C(O2)O)C)C
Mol Log P
3.861000000000003
In Ch Ikey
MXOCXQXKLBHAGC-AWZDPCJNSA-N
Num Hdonors
1
Drug Likeness
0.465
Num Hacceptors
6
Isomeric Smiles
CC1=C(C(=O)O[C@H](C1)[C@]2([C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)C=CC7)C)O6)C(O2)O)C)C
Canonical Smiles
CC1=C(C(=O)OC(C1)C2(C3CCC4C3(CCC5C4CC6C7(C5(C(=O)C=CC7)C)O6)C(O2)O)C)C
Molecular Weight
468.6 g/mol
Molecular Formula
C28H36O6
Molecular Formula
C28H36O6
Num Rotatable Bonds
1