ITCMDBv1
IngredientID 21629

Hookeroside b

C69H112O34

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Relationship Network

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21629
Core Entity Id
27227
Source Entity Count
1
Preferred Name
Hookeroside b
Name En
Pubchem Id
21577285
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(CO1)OC1C(C(C(C(O1)CO)OC1C(C(C(CO1)O)O)O)O)O)O)O)O
Molecular Formula
C69H112O34
Molecular Weight
1485.6210
Inchikey
REHKXYHSPOHRPZ-JKMXVPEOSA-N
Inchi
InChI=1S/C69H112O34/c1-26-38(74)54(101-58-48(84)43(79)34(25-93-58)97-59-51(87)46(82)53(32(21-71)96-59)100-57-47(83)39(75)29(72)22-90-57)52(88)61(94-26)102-55-40(76)30(73)23-91-62(55)99-37-12-13-66(6)35(65(37,4)5)11-14-68(8)36(66)10-9-27-28-19-64(2,3)15-17-69(28,18-16-67(27,68)7)63(89)103-60-50(86)45(81)42(78)33(98-60)24-92-56-49(85)44(80)41(77)31(20-70)95-56/h9,26,28-62,70-88H,10-25H2,1-8H3/t26-,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-,59-,60-,61-,62-,66-,67+,68+,69-/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](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-5.6178
Num H Donors
19
Num H Acceptors
34
Num Rotatable Bonds
17
Drug Likeness
0.0370
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Hookeroside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hookeroside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hookeroside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
hookeroside b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL444815
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL444815
Role
alias
Source
HERB_v2
Preferred
No
Name
Scabiosaponin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Scabiosaponin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
scabiosaponin b
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

CHEMBL444815Scabiosaponin B

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN029533HBIN043261
Npass
NPC90127NPC226450
Tcmid
963219419
Pub Chem
2157728521577274
Tcmbank
TCMBANKIN041125TCMBANKIN049992
Etcm Ingredient
Hookeroside BScabiosaponin B
Itcmdb Generated
ITX-INGREDIENT-6856B7373AB9ITX-INGREDIENT-96EDDA7BBE5A

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C69H112O34/c1-26-38(74)54(101-58-48(84)43(79)34(25-93-58)97-59-51(87)46(82)53(32(21-71)96-59)100-57-47(83)39(75)29(72)22-90-57)52(88)61(94-26)102-55-40(76)30(73)23-91-62(55)99-37-12-13-66(6)35(65(37,4)5)11-14-68(8)36(66)10-9-27-28-19-64(2,3)15-17-69(28,18-16-67(27,68)7)63(89)103-60-50(86)45(81)42(78)33(98-60)24-92-56-49(85)44(80)41(77)31(20-70)95-56/h9,26,28-62,70-88H,10-25H2,1-8H3/t26-,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-,59-,60-,61-,62-,66-,67+,68+,69-/m0/s1
Mol Wt
1485.621000000002
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(CO1)OC1C(C(C(C(O1)CO)OC1C(C(C(CO1)O)O)O)O)O)O)O)O
Mol Log P
-5.617800000000006
In Ch Ikey
REHKXYHSPOHRPZ-JKMXVPEOSA-N
Mol2 Path
/TCM_database/2007_3d_all/09633.mol2
Reference
3021
Num Hdonors
19
Drug Likeness
0.037
Num Hacceptors
34
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](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)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(CO1)OC1C(C(C(C(O1)CO)OC1C(C(C(CO1)O)O)O)O)O)O)O)O
Herb Alias Names
CHEMBL444815
Molecular Weight
1486.680
Molecular Weight
1485.6 g/mol
Molecular Formula
C68H110O35
Molecular Formula
C69H112O34
Molecular Formula
C69H112O34
Num Rotatable Bonds
17
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.037