ITCMDBv1
IngredientID 33976

Stigmast-3-o-beta-d-glucopyanosyl-6-hexadecanoate

C51H88O7

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33976
Core Entity Id
40962
Source Entity Count
1
Preferred Name
Stigmast-3-o-beta-d-glucopyanosyl-6-hexadecanoate
Name En
Pubchem Id
10485542
Smiles Canonical
C1([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(\C([H])=C([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])C4([H])[H])[C@@]34[H])C([H])([H])[C@]1([H])O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])OC(=O)C([H])([H ])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H]) C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])O5
Molecular Formula
C51H88O7
Molecular Weight
813.2580
Inchikey
SQDYRCMAEQXKCQ-JCWCJVFTSA-N
Inchi
InChI=1S/C51H88O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h23-25,35-37,39-44,46-49,53-55H,8-22,26-34H2,1-7H3/b24-23+/t36?,37-,39?,40-,41+,42-,43-,44+,46+,47-,48+,49+,50-,51+/m0/s1
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5C(C)/C=C/[C@H](CC)C(C)C)C)C)O)O)O
Cas Id
Ob Score
Mol Logp
11.6572
Num H Donors
3
Num H Acceptors
7
Num Rotatable Bonds
23
Drug Likeness
0.0540
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Stigmast-3-O-Beta-D-Glucopyanosyl-6-Hexadecanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Stigmast-3-O-beta-D-glucopyanosyl-6-hexadecanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Stigmast-3-O-beta-D-glucopyanosyl-6-hexadecanoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Stigmast-3-o-beta-d-glucopyanosyl-6-hexadecanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Stigmast-3-o-beta-d-glucopyanosyl-6-hexadecanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
戟叶秋海棠
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JI YE QIU HAI TANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
stigmast-3-o-β-d-glucopyanosyl-6-hexa-decanoate
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

戟叶秋海棠JI YE QIU HAI TANGstigmast-3-o-β-d-glucopyanosyl-6-hexa-decanoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN044845
Npass
NPC168220
Tcmid
2036225248
Sym Map
SMIT17805SMIT26923
Pub Chem
10485542
Tcmbank
TCMBANKIN048102
Etcm Ingredient
Stigmast-3-O-beta-D-glucopyanosyl-6-hexadecanoate
Itcmdb Generated
ITX-INGREDIENT-1C43029787A3ITX-INGREDIENT-B2D24DC85EB5

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C51H88O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h23-25,35-37,39-44,46-49,53-55H,8-22,26-34H2,1-7H3/b24-23+/t36?,37-,39?,40-,41+,42-,43-,44+,46+,47-,48+,49+,50-,51+/m0/s1
Mol Wt
813.258
Smiles
C1([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(\C([H])=C([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])C4([H])[H])[C@@]34[H])C([H])([H])[C@]1([H])O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])OC(=O)C([H])([H ])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H]) C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])O5
Mol Log P
11.65719999999999
Version
v2
In Ch Ikey
SQDYRCMAEQXKCQ-JCWCJVFTSA-N
Suppress
0
Tcm Name
戟叶秋海棠
Tcm Name2
JI YE QIU HAI TANG
Mol2 Path
/TCM_database/2003_3d_all/7936.mol2
Reference
431
Num Hdonors
3
Drug Likeness
0.054
Num Hacceptors
7
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5C(C)/C=C/[C@H](CC)C(C)C)C)C)O)O)O
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)C=CC(CC)C(C)C)C)C)O)O)O
Molecular Weight
994.860
Molecular Formula
C64H114O7
Molecular Formula
C64H114O7
Molecular Formula
C51H88O7
Num Rotatable Bonds
23
Fda Maximum Daily Dose (Fdamdd)
0.586
Quantitative Estimate Of Drug Likeness（Qed）
0.033