IngredientID 17345

Dioscoreside c

C53H88O22

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Herb: 12Ingredient: 1Links: 12

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 17345
Core Entity Id: 22448
Source Entity Count: 1
Preferred Name: Dioscoreside c
Name En
Pubchem Id: 52931427
Smiles Canonical: CCC1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C)O)O)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC(=C)C(CC(C)COC8C(C(C(C(O8)CO)O)O)O)OC
Molecular Formula: C53H88O22
Molecular Weight: 1077.2650
Inchikey: IPXVHJDKAPENOM-RBZYLCDESA-N
Inchi: InChI=1S/C53H88O22/c1-9-29-33(68-23(3)32(66-8)16-22(2)21-67-48-42(62)41(61)38(58)34(19-54)72-48)18-31-28-11-10-26-17-27(12-14-52(26,6)30(28)13-15-53(29,31)7)71-51-47(75-50-44(64)40(60)37(57)25(5)70-50)45(65)46(35(20-55)73-51)74-49-43(63)39(59)36(56)24(4)69-49/h10,22,24-25,27-51,54-65H,3,9,11-21H2,1-2,4-8H3/t22-,24?,25?,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-/m1/s1
Isomeric Smiles: CC[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5C([C@H]([C@@H](C(O5)CO)O[C@H]6[C@@H](C([C@H](C(O6)C)O)O)O)O)O[C@H]7[C@H](C([C@H](C(O7)C)O)O)O)C)C)OC(=C)[C@H](C[C@@H](C)CO[C@H]8C([C@H]([C@@H](C(O8)CO)O)O)O)OC
Cas Id
Ob Score: 10.3180
Mol Logp: -0.7694
Num H Donors: 12
Num H Acceptors: 22
Num Rotatable Bonds: 18
Drug Likeness: 0.0590
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Dioscoreside C

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Dioscoreside C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Dioscoreside C

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Dioscoreside c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Dioscoreside c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-23S-methoxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamnopyranosyl(1-2)-[alpha-L-rhamnopyranosyl(1-4)]-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-23S-methoxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamnopyranosyl(1-2)-[alpha-L-rhamnopyranosyl(1-4)]-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-23S-methoxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamnopyranosyl(1-2)-[alpha-L-rhamnopyranosyl(1-4)]-beta-D-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

3-O-(Rhaa1-4(Rhaa1-2)Glcb)-26-O-(Glcb)-23S-methoxy-(25R)-furosta-5,20(22)-dien-3beta,26-diol

Role

alias

Source

HERB_v2

Preferred

Name

3-O-(Rhaa1-4(Rhaa1-2)Glcb)-26-O-(Glcb)-23S-methoxy-(25R)-furosta-5,20(22)-dien-3beta,26-diol

Role

alias

Source

TCMBank

Preferred

Name

3-O-(Rhaa1-4(Rhaa1-2)Glcb)-26-O-(Glcb)-23S-methoxy-(25R)-furosta-5,20(22)-dien-3beta,26-diol

Role

alias

Source

itcmdb_public

Preferred

Name

LMST01070010

Role

alias

Source

HERB_v2

Preferred

Name

LMST01070010

Role

alias

Source

TCMBank

Preferred

Name

LMST01070010

Role

alias

Source

itcmdb_public

Preferred

Name

dioscoreside c

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-23S-methoxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamnopyranosyl(1-2)-[alpha-L-rhamnopyranosyl(1-4)]-beta-D-glucopyranoside3-O-(Rhaa1-4(Rhaa1-2)Glcb)-26-O-(Glcb)-23S-methoxy-(25R)-furosta-5,20(22)-dien-3beta,26-diolLMST01070010

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN024147

Npass

NPC304971

Tcmid

6437

Tcmsp

MOL000136

Sym Map

SMIT02802SMIT15184

Pub Chem

52931427

Tcmbank

TCMBANKIN012606

Etcm Ingredient

Dioscoreside C

Itcmdb Generated

ITX-INGREDIENT-509C5322D298

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C53H88O22/c1-9-29-33(68-23(3)32(66-8)16-22(2)21-67-48-42(62)41(61)38(58)34(19-54)72-48)18-31-28-11-10-26-17-27(12-14-52(26,6)30(28)13-15-53(29,31)7)71-51-47(75-50-44(64)40(60)37(57)25(5)70-50)45(65)46(35(20-55)73-51)74-49-43(63)39(59)36(56)24(4)69-49/h10,22,24-25,27-51,54-65H,3,9,11-21H2,1-2,4-8H3/t22-,24?,25?,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-/m1/s1

Mol Wt

1077.265

Smiles

CCC1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C)O)O)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC(=C)C(CC(C)COC8C(C(C(C(O8)CO)O)O)O)OC

Mol Log P

-0.7693999999999845

Version

v1,v2

In Ch Ikey

IPXVHJDKAPENOM-RBZYLCDESA-N

Ob Score

10.31810.3183439410.318344

Suppress

Num Hdonors

Drug Likeness

0.059

Num Hacceptors

Isomeric Smiles

CC[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5C([C@H]([C@@H](C(O5)CO)O[C@H]6[C@@H](C([C@H](C(O6)C)O)O)O)O)O[C@H]7[C@H](C([C@H](C(O7)C)O)O)O)C)C)OC(=C)[C@H](C[C@@H](C)CO[C@H]8C([C@H]([C@@H](C(O8)CO)O)O)O)OC

Molecule Weight

1061.36

Canonical Smiles

CCC1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C)O)O)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC(=C)C(CC(C)COC8C(C(C(C(O8)CO)O)O)O)OC

Herb Alias Names

Molecular Weight

1076.580

Molecular Weight

1077.3 g/mol

Molecule Formula

C52H84O22

Molecular Formula

C53H88O22

Molecular Formula

C53H88O22

Molecular Formula

C53H88O22

Num Rotatable Bonds

Link Ingredient Id

2802.0

Fda Maximum Daily Dose (Fdamdd)

0.041

Quantitative Estimate Of Drug Likeness（Qed）

0.059