ITCMDBv1
IngredientID 16601

Delta7-stigmastenone-3

C29H48O

Back to Browse

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: 7Ingredient: 1Target: 4Links: 11
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16601
Core Entity Id
21621
Source Entity Count
1
Preferred Name
Delta7-stigmastenone-3
Name En
Pubchem Id
3082125
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C ([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]23[H])C3=C([H])C4([H])[H])[C@]4([H])C([H])([H])C1=O
Molecular Formula
C29H48O
Molecular Weight
412.7020
Inchikey
JWANJDUXWSJWER-GWOZGYQJSA-N
Inchi
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-22,25-27H,7-10,12-18H2,1-6H3/t20-,21+,22?,25-,26+,27+,28+,29-/m1/s1
Isomeric Smiles
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CCC(=O)C4)C)C)C(C)C
Cas Id
18069-96-0
Ob Score
7.9980
Mol Logp
8.0248
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
6
Drug Likeness
0.4010
Polar Surface Area
17.0000
Molecular Volume
337.0000
Alogp
8.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Delta7-Stigmastenone-3
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Delta7-stigmastenone-3
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delta7-stigmastenone-3
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Poriferast-7-En-3Beta-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Poriferast-7-en-3beta-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Poriferast-7-en-3beta-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
delta 7-stigmastenone-3
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
delta7-Stigmastenone-3
Role
preferred
Source
TCMBank
Preferred
Yes
Name
双边栝楼;党参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
瓜蒌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUANG BIAN GUA LOU;DANG SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Trichosanthes rosthornii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rosthorn Snakegourd;Pilose Asiabell
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Trichosanthes rosthornii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
18525-35-4
Role
alias
Source
HERB_v2
Preferred
No
Name
18525-35-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
22-Dihydrochondrillasterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
22-Dihydrochondrillasterol
Role
alias
Source
HERB_v2
Preferred
No
Name
Chondrillast-7-enol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chondrillast-7-enol
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrochondrillasterol
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrochondrillasterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stigmast-7-en-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Stigmast-7-en-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stigmast-7-en-3-ol, (3b,5a,24S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Stigmast-7-en-3-ol, (3b,5a,24S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stigmast-7-en-3-ol,(3.beta
Role
alias
Source
HERB_v2
Preferred
No
Name
Stigmast-7-en-3-ol,(3.beta
Role
alias
Source
itcmdb_public
Preferred
No
Name
poriferst-7-enol
Role
alias
Source
HERB_v2
Preferred
No
Name
poriferst-7-enol
Role
alias
Source
itcmdb_public
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.

Poriferast-7-En-3Beta-Oldelta 7-stigmastenone-3双边栝楼;党参瓜蒌SHUANG BIAN GUA LOU;DANG SHENTrichosanthes rosthorniiRosthorn Snakegourd;Pilose Asiabell(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol18525-35-422-DihydrochondrillasterolChondrillast-7-enolDihydrochondrillasterolStigmast-7-en-3-olStigmast-7-en-3-ol, (3b,5a,24S)-Stigmast-7-en-3-ol,(3.betaporiferst-7-enol9.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
18069-96-0
Herb
HBIN023187HBIN040585
Npass
NPC257347
Tcmid
23326
Tcmsp
MOL006759MOL008415
Sym Map
SMIT01172SMIT08327
Tcm Id
5064
Pub Chem
30821255283639
Tcmbank
TCMBANKIN025699TCMBANKIN057305
Etcm Ingredient
delta 7-stigmastenone-3delta7-Stigmastenone-3
Itcmdb Generated
ITX-INGREDIENT-5AAE8797A102ITX-INGREDIENT-7F56D228E6A4ITX-INGREDIENT-9825F4BBB919ITX-INGREDIENT-D6917AEE02D4

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
8
In Ch I
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-22,25-27H,7-10,12-18H2,1-6H3/t20-,21+,22?,25-,26+,27+,28+,29-/m1/s1InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21+,22+,23+,25-,26+,27+,28+,29-/m1/s1
Mol Wt
412.7020000000002414.7180000000002
Cas Id
18069-96-0
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C ([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]23[H])C3=C([H])C4([H])[H])[C@]4([H])C([H])([H])C1=O[C@@]12([H])[C@@](C([H])([H])[H])([C@]3([H])C([C@]([H])(C([H])([H])C([H])([H])[C@]4([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H]) ([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C3([H])[H])=C([H])C1([H])[H])C([H])([H])C([H])([H])C(=O)C2([H])[H]
37 Flag
37
C Count
29
Mol Log P
8.024800000000018.233000000000008
N Count
0
O Count
1
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
JWANJDUXWSJWER-GWOZGYQJSA-NYSKVBPGQYRAUQO-XCFYOIDPSA-N
Ob Score
7.9987.9981952179.6889.688019404
Suppress
0
Tcm Name
双边栝楼;党参瓜蒌
Tcm Name2
SHUANG BIAN GUA LOU;DANG SHENTrichosanthes rosthornii
Mol2 Path
/TCM_database/2003_3d_all/7931.mol2/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/瓜蒌/Trichosanthes rosthornii/3D/delta 7-stigmastenone-3.mol2
Reference
2660
Num Hdonors
01
Tcm Name En
Rosthorn Snakegourd;Pilose Asiabell Trichosanthes rosthornii
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
2.清化热痰药(15-15)
Num H Donors
0
Drug Likeness
0.4010.436
Num Hacceptors
1
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
clearing and heat-phlegm resolving medicinal
Isomeric Smiles
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CCC(=O)C4)C)C)C(C)CCC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
Molecule Weight
412.77414.79
Num H Acceptors
1
Canonical Smiles
CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(=O)C4)C)C)C(C)CCCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C
Molecular Weight
412.370
Molecular Volume
337
Molecular Weight
413
Molecule Formula
C29H48O
Molecular Formula
C29H48O
Molecular Formula
C29H48O
Molecular Formula
C29H48OC29H50O
Num Rotatable Bonds
6
Num Rotatable Bonds
6
Molecular Polar Surface Area
17
Fda Maximum Daily Dose (Fdamdd)
0.1430.431
Quantitative Estimate Of Drug Likeness（Qed）
0.401