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: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21928
- Core Entity Id
- 27558
- Source Entity Count
- 1
- Preferred Name
- Hyrcanoside
- Name En
- Pubchem Id
- 318696
- Smiles Canonical
- CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5=CC(CCC35C=O)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O
- Molecular Formula
- C34H48O14
- Molecular Weight
- 680.7440
- Inchikey
- HFXNSSUZFCOFIY-JJRUEEJWSA-N
- Inchi
- InChI=1S/C34H48O14/c1-32-7-5-20-21(34(32,43)9-6-19(32)16-10-24(37)44-13-16)3-2-17-11-18(4-8-33(17,20)15-36)46-30-28(41)26(39)23(14-45-30)48-31-29(42)27(40)25(38)22(12-35)47-31/h10-11,15,18-23,25-31,35,38-43H,2-9,12-14H2,1H3/t18-,19?,20-,21+,22?,23?,25?,26?,27?,28?,29?,30?,31?,32+,33+,34-/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@H]3[C@H]([C@]1(CCC2C4=CC(=O)OC4)O)CCC5=C[C@H](CC[C@]35C=O)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.0091
- Num H Donors
- 7
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.0970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hyrcanoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hyrcanoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hyrcanoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
hyrcanoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,8R,9S,10S,13R,14S)-3-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,8R,9S,10S,13R,14S)-3-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
15001-93-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
15001-93-1
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(4-o-hexopyranosylpentopyranosyl)oxy]-14-hydroxy-19-oxocarda-4,20(22)-dienolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(4-o-hexopyranosylpentopyranosyl)oxy]-14-hydroxy-19-oxocarda-4,20(22)-dienolide
Role
alias
Source
HERB_v2
Preferred
No
Name
B627093K049
Role
alias
Source
itcmdb_public
Preferred
No
Name
B627093K049
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1988412
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1988412
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90933853
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90933853
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI60_002066
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCI60_002066
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC256926
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC256926
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,8R,9S,10S,13R,14S)-3-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde15001-93-13-[(4-o-hexopyranosylpentopyranosyl)oxy]-14-hydroxy-19-oxocarda-4,20(22)-dienolideB627093K049CHEMBL1988412DTXSID90933853NCI60_002066NSC256926
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029885
Npass
NPC113835
Tcmid
10914
Tcm Id
20182229813605
Pub Chem
31869656840951
Tcmbank
TCMBANKIN030138
Etcm Ingredient
Hyrcanoside
Itcmdb Generated
ITX-INGREDIENT-3CF1C0066F8E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H48O14/c1-32-7-5-20-21(34(32,43)9-6-19(32)16-10-24(37)44-13-16)3-2-17-11-18(4-8-33(17,20)15-36)46-30-28(41)26(39)23(14-45-30)48-31-29(42)27(40)25(38)22(12-35)47-31/h10-11,15,18-23,25-31,35,38-43H,2-9,12-14H2,1H3/t18-,19?,20-,21+,22?,23?,25?,26?,27?,28?,29?,30?,31?,32+,33+,34-/m0/s1
Mol Wt
680.7440000000007
Smiles
CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5=CC(CCC35C=O)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O
Mol Log P
-1.009099999999996
In Ch Ikey
HFXNSSUZFCOFIY-JJRUEEJWSA-N
Num Hdonors
7
Drug Likeness
0.097
Num Hacceptors
14
Isomeric Smiles
C[C@]12CC[C@H]3[C@H]([C@]1(CCC2C4=CC(=O)OC4)O)CCC5=C[C@H](CC[C@]35C=O)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O
Canonical Smiles
CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5=CC(CCC35C=O)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O
Herb Alias Names
15001-93-1NSC256926(3S,8R,9S,10S,13R,14S)-3-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehydeNSC-256926CHEMBL1988412DTXSID90933853NCI60_002066B627093K0493-[(4-o-hexopyranosylpentopyranosyl)oxy]-14-hydroxy-19-oxocarda-4,20(22)-dienolide
Molecular Weight
680.300
Molecular Weight
680.7 g/mol
Molecular Formula
C34H48O14
Molecular Formula
C34H48O14
Molecular Formula
C34H48O14
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.418
Quantitative Estimate Of Drug Likeness（Qed）
0.140