Relationship Network
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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13729
- Core Entity Id
- 18429
- Source Entity Count
- 1
- Preferred Name
- Capsicastrine
- Name En
- Pubchem Id
- 21575044
- Smiles Canonical
- CC1CCC(NC1)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)O
- Molecular Formula
- C33H55NO7
- Molecular Weight
- 577.8030
- Inchikey
- LXITVHCOOLDNBB-DGXPAVOPSA-N
- Inchi
- InChI=1S/C33H55NO7/c1-17-5-8-24(34-15-17)18(2)27-25(36)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)40-31-30(39)29(38)28(37)26(16-35)41-31/h6,17-18,20-31,34-39H,5,7-16H2,1-4H3/t17-,18+,20-,21+,22-,23-,24+,25+,26+,27-,28+,29-,30+,31+,32-,33-/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@@H](NC1)[C@@H](C)[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O
- Cas Id
- Ob Score
- 6.4525
- Mol Logp
- 2.7455
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Capsicastrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Capsicastrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Capsicastrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Capsicastrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
capsicastrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3R,4S,5S,6R)-2-(((3S,8S,9S,10R,13S,14S,16R,17R)-16-hydroxy-10,13-dimethyl-17-((1S)-1-((2R,5S)-5-methylpiperidin-2-yl)ethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13S,14S,16R,17R)-16-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL501322
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL501322
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL501322
Role
alias
Source
HERB_v2
Preferred
No
Name
Capsicastrine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3R,4S,5S,6R)-2-(((3S,8S,9S,10R,13S,14S,16R,17R)-16-hydroxy-10,13-dimethyl-17-((1S)-1-((2R,5S)-5-methylpiperidin-2-yl)ethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13S,14S,16R,17R)-16-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triolCHEMBL501322
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019693
Npass
NPC296686
Tcmid
3143
Tcmsp
MOL008687
Sym Map
SMIT00739
Pub Chem
21575044
Tcmbank
TCMBANKIN004760
Etcm Ingredient
Capsicastrine
Itcmdb Generated
ITX-INGREDIENT-2B1576EFB92C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C33H55NO7/c1-17-5-8-24(34-15-17)18(2)27-25(36)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)40-31-30(39)29(38)28(37)26(16-35)41-31/h6,17-18,20-31,34-39H,5,7-16H2,1-4H3/t17-,18+,20-,21+,22-,23-,24+,25+,26+,27-,28+,29-,30+,31+,32-,33-/m0/s1
Mol Wt
577.8030000000005
Smiles
CC1CCC(NC1)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)O
Mol Log P
2.745500000000004
Version
v1,v2
In Ch Ikey
LXITVHCOOLDNBB-DGXPAVOPSA-N
Ob Score
6.4525295196.452536.453
Suppress
0
Num Hdonors
6
Drug Likeness
0.275
Num Hacceptors
8
Isomeric Smiles
C[C@H]1CC[C@@H](NC1)[C@@H](C)[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O
Molecule Weight
577.89
Canonical Smiles
CC1CCC(NC1)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)O
Herb Alias Names
(2R,3R,4S,5S,6R)-2-(((3S,8S,9S,10R,13S,14S,16R,17R)-16-hydroxy-10,13-dimethyl-17-((1S)-1-((2R,5S)-5-methylpiperidin-2-yl)ethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13S,14S,16R,17R)-16-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triolCHEMBL501322
Molecular Weight
577.400
Molecular Weight
577.8 g/mol
Molecule Formula
C33H55NO7
Molecular Formula
C33H55NO7
Molecular Formula
C33H55NO7
Molecular Formula
C33H55NO7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.882
Quantitative Estimate Of Drug Likeness（Qed）
0.275