Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36766
- Core Entity Id
- 44063
- Source Entity Count
- 1
- Preferred Name
- Withaphysalin a
- Name En
- Pubchem Id
- 14216298
- Smiles Canonical
- CC1=C(C(=O)OC(C1)C2(C3CCC4(C3(CCC5C4CC=C6C5(C(=O)C=CC6)C)C(=O)O2)O)C)C
- Molecular Formula
- C28H34O6
- Molecular Weight
- 466.5740
- Inchikey
- XXDCTQHRVNTDTI-UENQGIQXSA-N
- Inchi
- InChI=1S/C28H34O6/c1-15-14-22(33-23(30)16(15)2)26(4)20-11-13-28(32)19-9-8-17-6-5-7-21(29)25(17,3)18(19)10-12-27(20,28)24(31)34-26/h5,7-8,18-20,22,32H,6,9-14H2,1-4H3/t18-,19+,20+,22+,25-,26+,27+,28+/m0/s1
- Isomeric Smiles
- CC1=C(C(=O)O[C@H](C1)[C@]2([C@H]3CC[C@@]4([C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(C(=O)C=CC6)C)C(=O)O2)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.9729
- 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 A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Withaphysalin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Withaphysalin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
withaphysalin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,5S,6R,9S,12S,13R)-6-[(2R)-4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,5S,6R,9S,12S,13R)-6-[(2R)-4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762558
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762558
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2R,5S,6R,9S,12S,13R)-6-[(2R)-4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dioneAKOS040762558
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048325
Tcmid
22700
Pub Chem
14216298
Tcmbank
TCMBANKIN009980
Etcm Ingredient
Withaphysalin A
Itcmdb Generated
ITX-INGREDIENT-60A3ACB761B6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H34O6/c1-15-14-22(33-23(30)16(15)2)26(4)20-11-13-28(32)19-9-8-17-6-5-7-21(29)25(17,3)18(19)10-12-27(20,28)24(31)34-26/h5,7-8,18-20,22,32H,6,9-14H2,1-4H3/t18-,19+,20+,22+,25-,26+,27+,28+/m0/s1
Mol Wt
466.5740000000002
Smiles
CC1=C(C(=O)OC(C1)C2(C3CCC4(C3(CCC5C4CC=C6C5(C(=O)C=CC6)C)C(=O)O2)O)C)C
Mol Log P
3.972900000000004
In Ch Ikey
XXDCTQHRVNTDTI-UENQGIQXSA-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@@]4([C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(C(=O)C=CC6)C)C(=O)O2)O)C)C
Canonical Smiles
CC1=C(C(=O)OC(C1)C2(C3CCC4(C3(CCC5C4CC=C6C5(C(=O)C=CC6)C)C(=O)O2)O)C)C
Herb Alias Names
AKOS040762558(1R,2R,5S,6R,9S,12S,13R)-6-[(2R)-4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione
Molecular Weight
466.240
Molecular Weight
466.6 g/mol
Molecular Formula
C28H34O6
Molecular Formula
C28H34O6
Molecular Formula
C28H34O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.912
Quantitative Estimate Of Drug Likeness（Qed）
0.588