ITCMDBv1
IngredientID 9957

Akeboside stj

C65H106O30

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9957
Core Entity Id
14234
Source Entity Count
1
Preferred Name
Akeboside stj
Name En
Pubchem Id
6325133
Smiles Canonical
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(COC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)C)O)O)O)O)O)O)O)O)C)C)C)O)O)O)O)O)O)O)O
Molecular Formula
C65H106O30
Molecular Weight
1367.5330
Inchikey
LDBFEQSWSWZVDB-CODIRHGOSA-N
Inchi
InChI=1S/C65H106O30/c1-25-36(68)41(73)46(78)53(87-25)85-23-31-39(71)43(75)48(80)56(90-31)94-52-38(70)29(67)22-84-58(52)92-35-13-14-62(7)33(61(35,5)6)12-15-64(9)34(62)11-10-27-28-20-60(3,4)16-18-65(28,19-17-63(27,64)8)59(83)95-57-49(81)44(76)40(72)32(91-57)24-86-54-50(82)45(77)51(30(21-66)89-54)93-55-47(79)42(74)37(69)26(2)88-55/h10,25-26,28-58,66-82H,11-24H2,1-9H3/t25-,26-,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)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H](CO[C@H]3O[C@H]4CC[C@]5(C(C4(C)C)CC[C@@]6(C5CC=C7C6(CC[C@@]8(C7CC(CC8)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[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)C)O)O)O)O)O)O)O)O)C)C)C)O)O)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-3.6926
Num H Donors
17
Num H Acceptors
30
Num Rotatable Bonds
15
Drug Likeness
0.0430
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Akeboside Stj
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Akeboside stj
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Akeboside stj
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Akeboside stj
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
akeboside stj
Role
preferred
Source
TCMBank
Preferred
Yes
Name
AC1O3D91
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

AC1O3D91

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN015015
Npass
NPC219725
Tcmid
820
Sym Map
SMIT14215
Pub Chem
6325133
Tcmbank
TCMBANKIN004677
Etcm Ingredient
Akeboside stj
Itcmdb Generated
ITX-INGREDIENT-67960F21013F

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C65H106O30/c1-25-36(68)41(73)46(78)53(87-25)85-23-31-39(71)43(75)48(80)56(90-31)94-52-38(70)29(67)22-84-58(52)92-35-13-14-62(7)33(61(35,5)6)12-15-64(9)34(62)11-10-27-28-20-60(3,4)16-18-65(28,19-17-63(27,64)8)59(83)95-57-49(81)44(76)40(72)32(91-57)24-86-54-50(82)45(77)51(30(21-66)89-54)93-55-47(79)42(74)37(69)26(2)88-55/h10,25-26,28-58,66-82H,11-24H2,1-9H3/t25-,26-,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
1367.533
Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(COC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)C)O)O)O)O)O)O)O)O)C)C)C)O)O)O)O)O)O)O)O
Mol Log P
-3.692600000000002
Version
v1,v2
In Ch Ikey
LDBFEQSWSWZVDB-CODIRHGOSA-N
Suppress
0
Num Hdonors
17
Drug Likeness
0.043
Num Hacceptors
30
Isomeric Smiles
C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H](CO[C@H]3O[C@H]4CC[C@]5(C(C4(C)C)CC[C@@]6(C5CC=C7C6(CC[C@@]8(C7CC(CC8)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[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)C)O)O)O)O)O)O)O)O)C)C)C)O)O)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(COC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)C)O)O)O)O)O)O)O)O)C)C)C)O)O)O)O)O)O)O)O
Molecular Weight
1366.680
Molecule Formula
C65H106O30
Molecular Formula
C65H106O30
Molecular Formula
C65H106O30
Molecular Formula
C65H106O30
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.043