Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36746
- Core Entity Id
- 44040
- Source Entity Count
- 1
- Preferred Name
- Withanicandrin
- Name En
- Pubchem Id
- 12444955
- Smiles Canonical
- CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(C(=O)CC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)C
- Molecular Formula
- C28H36O6
- Molecular Weight
- 468.5900
- Inchikey
- UEXBVTCXVKSQTD-DBRLRIMGSA-N
- Inchi
- InChI=1S/C28H36O6/c1-13-11-19(33-25(31)14(13)2)15(3)16-8-9-17-22-18(12-21(30)26(16,17)4)27(5)20(29)7-6-10-28(27,32)24-23(22)34-24/h6-7,15-19,22-24,32H,8-12H2,1-5H3/t15-,16+,17-,18-,19-,22-,23-,24-,26+,27-,28-/m0/s1
- Isomeric Smiles
- CC1=C(C(=O)O[C@@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.5595
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Withanicandrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Withanicandrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Withanicandrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
withanicandrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
39262-28-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
39262-28-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergosta-2,24-dien-26-oic acid, 6,7-epoxy-5-hydroxy-1,12-dioxo-, delta-lactone, (5alpha,6alpha,7alpha,22R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergosta-2,24-dien-26-oic acid, 6,7-epoxy-5-hydroxy-1,12-dioxo-, delta-lactone, (5alpha,6alpha,7alpha,22R)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
39262-28-7Ergosta-2,24-dien-26-oic acid, 6,7-epoxy-5-hydroxy-1,12-dioxo-, delta-lactone, (5alpha,6alpha,7alpha,22R)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048306
Tcmid
22685
Pub Chem
1244495591809632
Tcmbank
TCMBANKIN021493
Etcm Ingredient
Withanicandrin
Itcmdb Generated
ITX-INGREDIENT-06204864E8DD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H36O6/c1-13-11-19(33-25(31)14(13)2)15(3)16-8-9-17-22-18(12-21(30)26(16,17)4)27(5)20(29)7-6-10-28(27,32)24-23(22)34-24/h6-7,15-19,22-24,32H,8-12H2,1-5H3/t15-,16+,17-,18-,19-,22-,23-,24-,26+,27-,28-/m0/s1
Mol Wt
468.5900000000002
Smiles
CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(C(=O)CC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)C
Mol Log P
3.559500000000003
In Ch Ikey
UEXBVTCXVKSQTD-DBRLRIMGSA-N
Num Hdonors
1
Drug Likeness
0.492
Num Hacceptors
6
Isomeric Smiles
CC1=C(C(=O)O[C@@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)C
Canonical Smiles
CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(C(=O)CC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)C
Herb Alias Names
39262-28-7Ergosta-2,24-dien-26-oic acid, 6,7-epoxy-5-hydroxy-1,12-dioxo-, delta-lactone, (5alpha,6alpha,7alpha,22R)-
Molecular Weight
468.250
Molecular Weight
468.6 g/mol
Molecular Formula
C28H36O6
Molecular Formula
C28H36O6
Molecular Formula
C28H36O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.140
Quantitative Estimate Of Drug Likeness（Qed）
0.378