IngredientID 24254

Latifoloside b

C47H76O16

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24254
Core Entity Id: 30145
Source Entity Count: 1
Preferred Name: Latifoloside b
Name En
Pubchem Id: 101713134
Smiles Canonical: CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6C(C(CC7)(C)C)O)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)O)O)O)O
Molecular Formula: C47H76O16
Molecular Weight: 897.1090
Inchikey: ABYPRQZHTBVDLB-XMSPBJGOSA-N
Inchi: InChI=1S/C47H76O16/c1-22-30(50)33(53)35(55)38(59-22)62-37-31(51)25(49)21-58-40(37)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,18-16-45(23,46)7)41(57)63-39-36(56)34(54)32(52)26(20-48)60-39/h9,22,24-40,48-56H,10-21H2,1-8H3/t22-,24?,25-,26+,27?,28?,29?,30+,31-,32+,33+,34-,35+,36+,37+,38-,39-,40-,44-,45+,46+,47-/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]6[C@@H](C(CC7)(C)C)O)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)O)O)O
Cas Id
Ob Score: 2.3566
Mol Logp: 0.7780
Num H Donors: 10
Num H Acceptors: 16
Num Rotatable Bonds: 7
Drug Likeness: 0.0960
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Latifoloside B

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Latifoloside B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Latifoloside B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Latifoloside b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Latifoloside b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Randiasaponin IV

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Randiasaponin IV

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Randiasaponin iv

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Randiasaponin iv

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

latifoloside B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

大叶冬青

Role

TCM_name

Source

TCMBank

Preferred

Name

巴拿马山石榴

Role

TCM_name

Source

TCMBank

Preferred

Name

BA NA MA SHAN SHI LIU

Role

TCM_name2

Source

TCMBank

Preferred

Name

DA YE DONG QING

Role

TCM_name2

Source

TCMBank

Preferred

Name

Broadleaf Holly

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Taiwan Malabar Randia

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Randiasaponin IV大叶冬青巴拿马山石榴BA NA MA SHAN SHI LIUDA YE DONG QINGBroadleaf HollyTaiwan Malabar Randia

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN032727HBIN041930

Npass

NPC78894

Tcmid

1254318523

Tcmsp

MOL006543

Sym Map

SMIT08147

Pub Chem

10171313411968687

Tcmbank

TCMBANKIN021862TCMBANKIN035889

Etcm Ingredient

Randiasaponin IVlatifoloside B

Itcmdb Generated

ITX-INGREDIENT-1233F893E813ITX-INGREDIENT-1ACE4405E9E7ITX-INGREDIENT-9123357AE353ITX-INGREDIENT-D9C8AFC514D1

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C47H76O16/c1-22-30(50)33(53)35(55)38(59-22)62-37-31(51)25(49)21-58-40(37)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,18-16-45(23,46)7)41(57)63-39-36(56)34(54)32(52)26(20-48)60-39/h9,22,24-40,48-56H,10-21H2,1-8H3/t22-,24?,25-,26+,27?,28?,29?,30+,31-,32+,33+,34-,35+,36+,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1InChI=1S/C47H76O17/c1-21-29(50)32(53)34(55)38(60-21)63-36-30(51)23(49)20-59-40(36)62-27-12-13-44(6)25(43(27,4)5)11-14-46(8)26(44)10-9-22-28-37(57)42(2,3)15-17-47(28,18-16-45(22,46)7)41(58)64-39-35(56)33(54)31(52)24(19-48)61-39/h9,21,23-40,48-57H,10-20H2,1-8H3/t21-,23-,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-,34+,35+,36+,37-,38-,39-,40-,44-,45+,46+,47-/m0/s1

Mol Wt

897.1090000000007913.1080000000007

Mol Log P

0.77800000000000361.807200000000007

Version

v1,v2

In Ch Ikey

ABYPRQZHTBVDLB-XMSPBJGOSA-NUJSPEUFZQCLQRS-MXSYUGOPSA-N

Ob Score

2.3566332452.357

Suppress

Tcm Name

大叶冬青巴拿马山石榴

Tcm Name2

BA NA MA SHAN SHI LIUDA YE DONG QING

Mol2 Path

/TCM_database/2007_3d_all/12548.mol2/TCM_database/2007_3d_all/18538.mol2

Reference

21603951

Num Hdonors

109

Tcm Name En

Broadleaf HollyTaiwan Malabar Randia

Drug Likeness

0.0960.1

Num Hacceptors

1617

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]6[C@@H](C(CC7)(C)C)O)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)O)O)OC[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC3CC[C@]4(C(C3(C)C)CC[C@@]5(C4CC=C6[C@]5(CC[C@@]7(C6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)O)O)O

Molecule Weight

897.23

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6C(C(CC7)(C)C)O)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)O)O)O)OCC1C(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)CO)O)O)O)C)C)C)O)O)O)O)O

Molecular Weight

896.510912.510

Molecular Formula

C47H76O16C47H76O17

Molecular Formula

C47H76O16C47H76O17

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.0450.903

Quantitative Estimate Of Drug Likeness（Qed）

0.0960.100