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
- 34094
- Core Entity Id
- 41091
- Source Entity Count
- 1
- Preferred Name
- Strophantojavoside
- Name En
- Pubchem Id
- 49799513
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O)O
- Molecular Formula
- C30H44O10
- Molecular Weight
- 564.6720
- Inchikey
- ZEAWEMXGXZEQGD-FJRLSXEUSA-N
- Inchi
- InChI=1S/C30H44O10/c1-16-23(33)24(34)25(37-3)26(39-16)40-18-4-9-28(15-31)20-5-8-27(2)19(17-12-22(32)38-14-17)7-11-30(27,36)21(20)6-10-29(28,35)13-18/h12,15-16,18-21,23-26,33-36H,4-11,13-14H2,1-3H3/t16-,18+,19-,20+,21-,23-,24-,25-,26-,27-,28+,29+,30+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@H]([C@H]([C@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.4041
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Strophantojavoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Strophantojavoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
strophantojavoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,5S,8R,9S,10S,13R,14S,17R)-3-((2S,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-10-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,5S,8R,9S,10S,13R,14S,17R)-3-((2S,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-10-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1172581
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1172581
Role
alias
Source
HERB_v2
Preferred
No
Name
STROPHATHOJAVOSIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
STROPHATHOJAVOSIDE
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,5S,8R,9S,10S,13R,14S,17R)-3-((2S,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-10-carbaldehydeCHEMBL1172581STROPHATHOJAVOSIDE
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044994
Npass
NPC10823
Tcmid
20388
Pub Chem
49799513
Tcmbank
TCMBANKIN045396
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H44O10/c1-16-23(33)24(34)25(37-3)26(39-16)40-18-4-9-28(15-31)20-5-8-27(2)19(17-12-22(32)38-14-17)7-11-30(27,36)21(20)6-10-29(28,35)13-18/h12,15-16,18-21,23-26,33-36H,4-11,13-14H2,1-3H3/t16-,18+,19-,20+,21-,23-,24-,25-,26-,27-,28+,29+,30+/m1/s1
Mol Wt
564.6720000000005
Smiles
CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O)O
Mol Log P
1.4041
In Ch Ikey
ZEAWEMXGXZEQGD-FJRLSXEUSA-N
Mol2 Path
/TCM_database/2007_3d_all/20404.mol2
Reference
660
Num Hdonors
4
Drug Likeness
0.219
Num Hacceptors
10
Isomeric Smiles
C[C@@H]1[C@H]([C@H]([C@H]([C@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O)O
Herb Alias Names
STROPHATHOJAVOSIDE(3S,5S,8R,9S,10S,13R,14S,17R)-3-((2S,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-10-carbaldehyde(3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehydeCHEMBL1172581
Molecular Formula
C30H44O10
Molecular Formula
C30H44O10
Num Rotatable Bonds
5