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
- 184
- Core Entity Id
- 1827
- Source Entity Count
- 1
- Preferred Name
- 22-deoxocucurbitacin d
- Name En
- Pubchem Id
- 5474791
- Smiles Canonical
- CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(CC=CC(C)(C)O)O)O)C)C
- Molecular Formula
- C30H46O6
- Molecular Weight
- 502.6920
- Inchikey
- IJFYQSUPMMVTOA-FMIVXFBMSA-N
- Inchi
- InChI=1S/C30H46O6/c1-25(2,35)12-9-13-29(7,36)23-20(32)15-27(5)21-11-10-17-18(14-19(31)24(34)26(17,3)4)30(21,8)22(33)16-28(23,27)6/h9-10,12,18-21,23,31-32,35-36H,11,13-16H2,1-8H3/b12-9+
- Isomeric Smiles
- CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C/C=C/C(C)(C)O)O)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.7495
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
22-deoxocucurbitacin D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
22-deoxocucurbitacin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
22-deoxocucurbitacin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2S)-2,6-Dihydroxy-6-methylhept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2S)-2,6-Dihydroxy-6-methylhept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,17-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,17-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
15371-78-5
Role
alias
Source
HERB_v2
Preferred
No
Name
15371-78-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175850
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175850
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2S)-2,6-Dihydroxy-6-methylhept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,17-dione15371-78-517-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dioneCHEBI:175850
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003691
Tcmid
34980
Pub Chem
5474791
Tcmbank
TCMBANKIN032337
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O6/c1-25(2,35)12-9-13-29(7,36)23-20(32)15-27(5)21-11-10-17-18(14-19(31)24(34)26(17,3)4)30(21,8)22(33)16-28(23,27)6/h9-10,12,18-21,23,31-32,35-36H,11,13-16H2,1-8H3/b12-9+
Mol Wt
502.6920000000003
Smiles
CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(CC=CC(C)(C)O)O)O)C)C
Mol Log P
3.749500000000004
In Ch Ikey
IJFYQSUPMMVTOA-FMIVXFBMSA-N
Num Hdonors
4
Drug Likeness
0.435
Num Hacceptors
6
Isomeric Smiles
CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C/C=C/C(C)(C)O)O)O)C)C
Canonical Smiles
CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(CC=CC(C)(C)O)O)O)C)C
Herb Alias Names
17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione15371-78-5(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2S)-2,6-Dihydroxy-6-methylhept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,17-dione14-((4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl)-4,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadec-7-ene-5,17-dione17-((E)-2,6-dihydroxy-6-methylhept-4-en-2-yl)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta(a)phenanthrene-3,11-dioneCHEBI:175850
Molecular Weight
502.7 g/mol
Molecular Formula
C30H46O6
Molecular Formula
C30H46O6
Num Rotatable Bonds
4