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: 12Ingredient: 1Reference: 5Target: 9Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15509
- Core Entity Id
- 20406
- Source Entity Count
- 1
- Preferred Name
- Cucurbitacin b
- Name En
- Pubchem Id
- 180751
- Smiles Canonical
- C1(O[H])=C([H])[C@]2([H])C(=C([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C(=O)C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@](C([H])([H])[H])(O[H])C(=O)\C([H])=C([H])\C(OC(=O)C([H])([H])[H])(C([H ])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C4([H])[H])[C@]34C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C1=O
- Molecular Formula
- C32H46O8
- Molecular Weight
- 558.7120
- Inchikey
- IXQKXEUSCPEQRD-DKRGWESNSA-N
- Inchi
- InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1
- Isomeric Smiles
- CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O
- Cas Id
- 6199-67-3
- Ob Score
- 25.9000
- Mol Logp
- 3.4993
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2650
- Polar Surface Area
- 138.0000
- Molecular Volume
- 396.0000
- Alogp
- 3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cucurbitacin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cucurbitacin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cucurbitacin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cucurbitacin b.
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cucurbitacin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
瓜蒌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
药西瓜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Trichosanthes kirilowii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YAO XI GUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Trichosanthes kirilowii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Wild Gourd
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Cucurbitacin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Cucurbitacin B
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Dihydro-alpha-elaterin
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Dihydro-alpha-elaterin
Role
alias
Source
HERB_v2
Preferred
No
Name
19-Norlanosta-5,23-diene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, (2.beta.,9.beta.,10.alpha.,16.alpha.,23E)-
Role
alias
Source
TCMBank
Preferred
No
Name
19-Norlanosta-5,23-diene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, [2.beta.,.gamma.,.beta.,10.alpha.,16.alpha.]-
Role
alias
Source
TCMBank
Preferred
No
Name
19-nor-9.beta.,10.alpha.-Lanosta-5,23-diene-3,11,22-trione, 9-methyl-2.beta.,16.alpha.,20,25-tetrahydroxy-, 25-acetate
Role
alias
Source
TCMBank
Preferred
No
Name
6199-67-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
6199-67-3
Role
alias
Source
TCMBank
Preferred
No
Name
6199-67-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Amarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amarine
Role
alias
Source
HERB_v2
Preferred
No
Name
C08794
Role
alias
Source
TCMBank
Preferred
No
Name
Cucurbitacin B
Role
alias
Source
TCMBank
Preferred
No
Name
Cucurbitacine (B)
Role
alias
Source
TCMBank
Preferred
No
Name
Cucurbitacine B
Role
alias
Source
HERB_v2
Preferred
No
Name
Cucurbitacine B
Role
alias
Source
itcmdb_public
Preferred
No
Name
DATISCACIN
Role
alias
Source
HERB_v2
Preferred
No
Name
DATISCACIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
Datisca principle B
Role
alias
Source
TCMBank
Preferred
No
Name
Datisca principle B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Datisca principle B
Role
alias
Source
HERB_v2
Preferred
No
Name
Datiscn Principle B
Role
alias
Source
TCMBank
Preferred
No
Name
Datiscn Principle B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Datiscn Principle B
Role
alias
Source
HERB_v2
Preferred
No
Name
LMST01010104
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_004184
Role
alias
Source
TCMBank
Preferred
No
Name
NSC144154
Role
alias
Source
TCMBank
Preferred
No
Name
NSC49451
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-0115W5MABF
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-0115W5MABF
Role
alias
Source
HERB_v2
Preferred
No
Name
[(5R)-5-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxo-hex-2-enyl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxo-hept-3-en-2-yl] ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(E,5R)-5-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxo-hex-2-enyl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxo-hept-3-en-2-yl] ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(5R)-5-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-3,11-diketo-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-4-keto-1,1-dimethyl-hex-2-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(5R)-5-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxohex-2-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(E,5R)-5-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-3,11-diketo-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-4-keto-1,1-dimethyl-hex-2-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(E,5R)-5-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxohex-2-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清化热痰药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
clearing and heat-phlegm resolving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Cucurbitacin b.瓜蒌药西瓜Trichosanthes kirilowiiYAO XI GUAWild Gourd(+)-Cucurbitacin B1,2-Dihydro-alpha-elaterin19-Norlanosta-5,23-diene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, (2.beta.,9.beta.,10.alpha.,16.alpha.,23E)-19-Norlanosta-5,23-diene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, [2.beta.,.gamma.,.beta.,10.alpha.,16.alpha.]-19-nor-9.beta.,10.alpha.-Lanosta-5,23-diene-3,11,22-trione, 9-methyl-2.beta.,16.alpha.,20,25-tetrahydroxy-, 25-acetate6199-67-3AmarineC08794Cucurbitacine (B)Cucurbitacine BDATISCACINDatisca principle BDatiscn Principle BLMST01010104NCI60_004184NSC144154NSC49451UNII-0115W5MABF[(5R)-5-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxo-hex-2-enyl] acetate[(6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxo-hept-3-en-2-yl] ethanoate[(6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate[(E,5R)-5-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxo-hex-2-enyl] acetate[(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxo-hept-3-en-2-yl] ethanoate[(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetateacetic acid [(5R)-5-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-3,11-diketo-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-4-keto-1,1-dimethyl-hex-2-enyl] esteracetic acid [(5R)-5-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxohex-2-enyl] esteracetic acid [(E,5R)-5-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-3,11-diketo-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-4-keto-1,1-dimethyl-hex-2-enyl] esteracetic acid [(E,5R)-5-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxohex-2-enyl] ester9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal2.清化热痰药(15-15)clearing and heat-phlegm resolving medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
6199-67-3
Herb
HBIN021845HBIN021846
Tcmid
4316
Tcmsp
MOL002440
Sym Map
SMIT00503
Tcm Id
11922172671726820777207782108021081210822108321084210852108624600246015409
Pub Chem
1807515281316
Tcmbank
TCMBANKIN019871TCMBANKIN036898TCMBANKIN054101TCMBANKIN055534
Etcm Ingredient
Cucurbitacin B
Itcmdb Generated
ITX-INGREDIENT-26866C4E91A9ITX-INGREDIENT-76FCFEDA74CCITX-INGREDIENT-B49948D2B2D3
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
34
In Ch I
InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1
Mol Wt
558.7120000000004
Cas Id
6199-67-3
Smiles
C1(O[H])=C([H])[C@]2([H])C(=C([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C(=O)C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@](C([H])([H])[H])(O[H])C(=O)\C([H])=C([H])\C(OC(=O)C([H])([H])[H])(C([H
])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C4([H])[H])[C@]34C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C1=O[C@@]1([H])(O[H])C([H])([H])[C@]2([H])C(=C([H])C([H])([H])[C@@]3([H])[C@@]2(C([H])([H])[H])C(=O)C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@](O[H])(C(=O)\C([H])=C([H])\C(Oc4c([H])c([H])c([H])c([H])
c4C(C([H])([H])[H])=O)(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C5([H])[H])[C@]35C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C1=O[C@@]1([H])(O[H])C([H])([H])[C@]2([H])C(=C([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C(=O)C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@](O[H])(C([H])([H])[H])C(=O)\C([H])=C([H])\C(C([H])([H])[H]
)(OC(=O)C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C4([H])[H])[C@]34C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C1=O
37 Flag
37
C Count
3238
Mol Log P
3.499300000000003
N Count
0
O Count
8
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
IXQKXEUSCPEQRD-DKRGWESNSA-N
Ob Score
25.925.90001425.90001407
Suppress
0
Tcm Name
瓜蒂瓜蒌药西瓜
Tcm Name2
Cucumic meloTrichosanthes kirilowiiYAO XI GUA
Mol2 Path
/TCM_database/19.涌吐药(3-3)/瓜蒂/Cucumic melo/Structure/Cucurbitacin B.mol2/TCM_database/2003_3d_all/1739.mol2/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/瓜蒌/Trichosanthes kirilowii/3D/cucurbitacin B.mol2
Reference
4, 5, 6, 532, 658
Num Hdonors
3
Tcm Name En
Cucumic meloTrichosanthes kirilowiiWild Gourd
Level1 Name
19.涌吐药(3-3)9.化痰止咳平喘药(34-34)
Level2 Name
2.清化热痰药(15-15)
Num H Donors
3
Drug Likeness
0.265
Num Hacceptors
8
Level1 Name En
cough-suppressing and panting-calming medicinalemetic medicinal
Level2 Name En
clearing and heat-phlegm resolving medicinal
Isomeric Smiles
CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O
Molecule Weight
558.78
Num H Acceptors
8
Canonical Smiles
CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)C)C)C)O)O
Herb Alias Names
6199-67-3AmarineDatisca principle BDATISCACINDatiscn Principle B(+)-Cucurbitacin BCucurbitacine B1,2-Dihydro-alpha-elaterinUNII-0115W5MABF
Molecular Weight
558.320
Molecular Volume
396452
Molecular Weight
557558.7635
Molecule Formula
C32H46O8
Molecular Formula
C32H46O8
Molecular Formula
C32H44O8C32H46O8C38H50O8
Molecular Formula
C32H46O8
Num Rotatable Bonds
5
Num Rotatable Bonds
67
Molecular Polar Surface Area
138
Fda Maximum Daily Dose (Fdamdd)
0.890
Quantitative Estimate Of Drug Likeness（Qed）
0.265