ITCMDBv1
IngredientID 32816

Scillaren a

C24H32O4

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 5Ingredient: 1Target: 6Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32816
Core Entity Id
39669
Source Entity Count
1
Preferred Name
Scillaren a
Name En
Pubchem Id
101101720
Smiles Canonical
CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)OC7C(C(C(C(O7)CO)O)O)O
Molecular Formula
C24H32O4
Molecular Weight
384.5160
Inchikey
NXJOCELNFPGKIV-ARHXXGKOSA-N
Inchi
InChI=1S/C24H32O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,13-14,17-20,25,27H,4-5,7-12H2,1-2H3/t17-,18-,19+,20-,22+,23-,24+/m1/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Cas Id
124-99-2
Ob Score
56.1216
Mol Logp
0.8380
Num H Donors
2
Num H Acceptors
13
Num Rotatable Bonds
1
Drug Likeness
0.2070
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Scillaren A_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Scillaren A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Scillaren A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Scillaren A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Scillaren A_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Scillaren A_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Scillaren a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Scillaren a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Scillaren a_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Scillaren a_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
124-99-2
Role
alias
Source
HERB_v2
Preferred
No
Name
124-99-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-(4-O-beta-D-glucopyranosyl-alpha-L-rhamnopyranosyl)-3beta,14beta-dihydroxybufa-4,20,22-trienolide
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:27831
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:27831
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucoproscillaridin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucoproscillaridin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
H92KP5H7C6
Role
alias
Source
HERB_v2
Preferred
No
Name
H92KP5H7C6
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMST01130005
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL4945502
Role
alias
Source
TCMBank
Preferred
No
Name
SCILLAREN A
Role
alias
Source
TCMBank
Preferred
No
Name
Scillaglykosid A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Scillaglykosid A
Role
alias
Source
HERB_v2
Preferred
No
Name
Scillaglykosid A [German]
Role
alias
Source
HERB_v2
Preferred
No
Name
Scillaglykosid A [German]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Scillaren + rhamnose + glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
Scillaren + rhamnose + glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
Transvaalin
Role
alias
Source
HERB_v2
Preferred
No
Name
Transvaalin
Role
alias
Source
TCMBank
Preferred
No
Name
Transvaalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-H92KP5H7C6
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-H92KP5H7C6
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Scillaren A_Qt124-99-23-O-(4-O-beta-D-glucopyranosyl-alpha-L-rhamnopyranosyl)-3beta,14beta-dihydroxybufa-4,20,22-trienolideCHEBI:27831Glucoproscillaridin AH92KP5H7C6LMST01130005SCHEMBL4945502Scillaglykosid AScillaglykosid A [German]Scillaren + rhamnose + glucoseTransvaalinUNII-H92KP5H7C6

Cross References

Trusted external identifiers retained for this final record.

Cas
124-99-2
Herb
HBIN043404HBIN043405
Tcmid
19503
Tcmsp
MOL011073MOL011074
Sym Map
SMIT12025SMIT12026SMIT17630
Tcm Id
116923882
Pub Chem
101101720441870
Tcmbank
TCMBANKIN016244TCMBANKIN027322
Etcm Ingredient
Scillaren A
Itcmdb Generated
ITX-INGREDIENT-52DA8E99E492

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C24H32O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,13-14,17-20,25,27H,4-5,7-12H2,1-2H3/t17-,18-,19+,20-,22+,23-,24+/m1/s1InChI=1S/C36H52O13/c1-17-31(49-33-29(42)27(40)26(39)24(15-37)48-33)28(41)30(43)32(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3/t17-,20-,21+,22-,23+,24+,26+,27-,28-,29+,30+,31-,32-,33-,34-,35+,36-/m0/s1
Mol Wt
384.5160000000001692.7990000000005
Cas Id
124-99-2
Smiles
CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)OC7C(C(C(C(O7)CO)O)O)O
Mol Log P
0.83800000000000074.162000000000005
Version
v1,v2
In Ch Ikey
NXJOCELNFPGKIV-ARHXXGKOSA-NOVUOVMIMOCJILI-FEPFIWAXSA-N
Ob Score
56.12159456.1215943156.12257.6686785757.66867957.669
Suppress
01
Num Hdonors
27
Drug Likeness
0.2070.713
Num Hacceptors
134
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)OC[C@]12CC[C@H](C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O
Molecule Weight
384.56692.88
Canonical Smiles
CC12CCC(C=C1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)OC7C(C(C(C(O7)CO)O)O)O
Herb Alias Names
Transvaalin124-99-2Scillaglykosid AGlucoproscillaridin AScillaglykosid A [German]UNII-H92KP5H7C6H92KP5H7C6Scillaren + rhamnose + glucoseCHEBI:27831
Molecular Weight
692.340
Molecular Weight
692.79
Molecular Formula
C36H52O13
Molecular Formula
C36H52O13
Molecular Formula
C24H32O4C36H52O13
Num Rotatable Bonds
16
Link Ingredient Id
12025.0
Fda Maximum Daily Dose (Fdamdd)
0.891
Quantitative Estimate Of Drug Likeness（Qed）
0.207