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
- 38890
- Core Entity Id
- 68548
- Source Entity Count
- 1
- Preferred Name
- 16-dehydrostrophanthidin
- Name En
- Pubchem Id
- 23417
- Smiles Canonical
- CC12CCC3C(C1(CC=C2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)C=O)O
- Molecular Formula
- C23H30O6
- Molecular Weight
- 402.4870
- Inchikey
- HWGUYGUHKLZAGR-JVXUQKQUSA-N
- Inchi
- InChI=1S/C23H30O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h5,10,13,15,17-18,25,27-28H,2-4,6-9,11-12H2,1H3/t15-,17?,18?,20+,21-,22-,23-/m0/s1
- Isomeric Smiles
- C[C@]12CCC3C([C@]1(CC=C2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.8183
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
16-Dehydrostrophanthidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
16-dehydrostrophanthidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
16-dehydrostrophanthidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
16-dehydrostrophanthidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,5,14-Trihydroxy-19-oxocarda-16,20(22)-dienolide
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,14-Trihydroxy-19-oxocarda-16,20(22)-dienolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-beta-CARDA-16,20(22)-DIENOLIDE, 19-OXO-3-beta,5,14-TRIHYDROXY-
Role
alias
Source
HERB_v2
Preferred
No
Name
5-beta-CARDA-16,20(22)-DIENOLIDE, 19-OXO-3-beta,5,14-TRIHYDROXY-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6980-14-9
Role
alias
Source
HERB_v2
Preferred
No
Name
6980-14-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 1301208
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 1301208
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carda-16,20(22)-dienolide, 3,5,14-trihydroxy-19-oxo-, (3-beta,5-beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Carda-16,20(22)-dienolide, 3,5,14-trihydroxy-19-oxo-, (3-beta,5-beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70990060
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70990060
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,5,14-Trihydroxy-19-oxocarda-16,20(22)-dienolide5-beta-CARDA-16,20(22)-DIENOLIDE, 19-OXO-3-beta,5,14-TRIHYDROXY-6980-14-9BRN 1301208Carda-16,20(22)-dienolide, 3,5,14-trihydroxy-19-oxo-, (3-beta,5-beta)-DTXSID70990060
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001849
Tcmid
4971
Pub Chem
23417
Tcmbank
TCMBANKIN048314
Etcm Ingredient
16-Dehydrostrophanthidin
Itcmdb Generated
ITX-INGREDIENT-044F70084F4A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H30O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h5,10,13,15,17-18,25,27-28H,2-4,6-9,11-12H2,1H3/t15-,17?,18?,20+,21-,22-,23-/m0/s1
Mol Wt
402.4870000000002
Smiles
CC12CCC3C(C1(CC=C2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)C=O)O
Mol Log P
1.818299999999999
In Ch Ikey
HWGUYGUHKLZAGR-JVXUQKQUSA-N
Mol2 Path
/TCM_database/2007_3d_all/04972.mol2
Reference
1521, 2498
Num Hdonors
3
Drug Likeness
0.481
Num Hacceptors
6
Isomeric Smiles
C[C@]12CCC3C([C@]1(CC=C2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O
Canonical Smiles
CC12CCC3C(C1(CC=C2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)C=O)O
Herb Alias Names
6980-14-9BRN 13012085-beta-CARDA-16,20(22)-DIENOLIDE, 19-OXO-3-beta,5,14-TRIHYDROXY-DTXSID70990060Carda-16,20(22)-dienolide, 3,5,14-trihydroxy-19-oxo-, (3-beta,5-beta)-3,5,14-Trihydroxy-19-oxocarda-16,20(22)-dienolide
Molecular Weight
402.200
Molecular Weight
402.5 g/mol
Molecular Formula
C23H30O6
Molecular Formula
C23H30O6
Molecular Formula
C23H30O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.956
Quantitative Estimate Of Drug Likeness（Qed）
0.447