ITCMDBv1
IngredientID 32706

Scabiosaponin g

C65H106O31

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32706
Core Entity Id
39546
Source Entity Count
1
Preferred Name
Scabiosaponin g
Name En
Pubchem Id
21577279
Smiles Canonical
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
Molecular Formula
C65H106O31
Molecular Weight
1383.5320
Inchikey
JZBAYEDJGKCDRG-HEQXVAOLSA-N
Inchi
InChI=1S/C65H106O31/c1-25-36(70)51(94-55-48(82)44(78)50(31(22-68)90-55)93-54-46(80)42(76)39(73)30(21-67)89-54)49(83)57(87-25)95-52-37(71)28(69)23-85-58(52)92-35-12-13-62(6)33(61(35,4)5)11-14-64(8)34(62)10-9-26-27-19-60(2,3)15-17-65(27,18-16-63(26,64)7)59(84)96-56-47(81)43(77)40(74)32(91-56)24-86-53-45(79)41(75)38(72)29(20-66)88-53/h9,25,27-58,66-83H,10-24H2,1-8H3/t25-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54-,55-,56-,57-,58-,62-,63+,64+,65-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-4.7202
Num H Donors
18
Num H Acceptors
31
Num Rotatable Bonds
16
Drug Likeness
0.0390
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Scabiosaponin G
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Scabiosaponin g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Scabiosaponin g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
scabiosaponin g
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL445174
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL445174
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

CHEMBL445174

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN043265
Npass
NPC41061
Tcmid
19423
Tcm Id
1155611557
Pub Chem
21577279
Tcmbank
TCMBANKIN048659
Etcm Ingredient
Scabiosaponin G
Itcmdb Generated
ITX-INGREDIENT-2DA095E794E8

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C65H106O31/c1-25-36(70)51(94-55-48(82)44(78)50(31(22-68)90-55)93-54-46(80)42(76)39(73)30(21-67)89-54)49(83)57(87-25)95-52-37(71)28(69)23-85-58(52)92-35-12-13-62(6)33(61(35,4)5)11-14-64(8)34(62)10-9-26-27-19-60(2,3)15-17-65(27,18-16-63(26,64)7)59(84)96-56-47(81)43(77)40(74)32(91-56)24-86-53-45(79)41(75)38(72)29(20-66)88-53/h9,25,27-58,66-83H,10-24H2,1-8H3/t25-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54-,55-,56-,57-,58-,62-,63+,64+,65-/m0/s1
Mol Wt
1383.532000000002
Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
Mol Log P
-4.720200000000002
In Ch Ikey
JZBAYEDJGKCDRG-HEQXVAOLSA-N
Mol2 Path
/TCM_database/2007_3d_all/19438.mol2
Reference
3021
Num Hdonors
18
Drug Likeness
0.039
Num Hacceptors
31
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
Herb Alias Names
CHEMBL445174
Molecular Weight
1382.670
Molecular Weight
1383.5 g/mol
Molecular Formula
C65H106O31
Molecular Formula
C65H106O31
Molecular Formula
C65H106O31
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.039