Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25679
- Core Entity Id
- 31737
- Source Entity Count
- 1
- Preferred Name
- Marsdekoiside c
- Name En
- Pubchem Id
- 197409
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C(C4)CCC6(C5CC(C7(C6(CCC7(C(C)OC(=O)C)O)O)C)OC(=O)C)O)C)C)C)O)OC)O
- Molecular Formula
- C46H76O18
- Molecular Weight
- 917.0960
- Inchikey
- QWXNVJDFMDISDX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C46H76O18/c1-22-36(49)40(56-11)37(50)41(59-22)64-39-24(3)58-35(20-31(39)55-10)63-38-23(2)57-34(19-30(38)54-9)62-29-13-14-42(7)28(18-29)12-15-45(52)32(42)21-33(61-27(6)48)43(8)44(51,16-17-46(43,45)53)25(4)60-26(5)47/h22-25,28-41,49-53H,12-21H2,1-11H3
- Isomeric Smiles
- CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C(C4)CCC6(C5CC(C7(C6(CCC7(C(C)OC(=O)C)O)O)C)OC(=O)C)O)C)C)C)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4202
- Num H Donors
- 5
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Marsdekoiside C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Marsdekoiside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Marsdekoiside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
大叶牛奶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA YE NIU NAI CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ko Condorvine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
12,20-di-O-Acetyl-dihydrosarcostin-3-O-3-O-methyl-6-deoxy-beta-D-allopyranosyl-(1-4)-O-beta-D-oleandropyranosyl-(1-4)-O-beta-D-cymaropyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
12,20-di-O-Acetyl-dihydrosarcostin-3-O-3-O-methyl-6-deoxy-beta-D-allopyranosyl-(1-4)-O-beta-D-oleandropyranosyl-(1-4)-O-beta-D-cymaropyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
139502-16-2
Role
alias
Source
HERB_v2
Preferred
No
Name
139502-16-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-{[6-Deoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy}-8,14,17-trihydroxypregnane-12,20-diyl diacetate
Role
alias
Source
HERB_v2
Preferred
No
Name
3-{[6-Deoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy}-8,14,17-trihydroxypregnane-12,20-diyl diacetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00930494
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00930494
Role
alias
Source
HERB_v2
Preferred
No
Name
Pregnane-8,12,14,17,20-pentol, 3-((O-6-deoxy-3-O-methyl-beta-D-allopyranosyl-(1-4)-O-2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl-(1-4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-, 12,20-diacetate, (3beta,5alpha,12beta,14beta,17alpha,20S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pregnane-8,12,14,17,20-pentol, 3-((O-6-deoxy-3-O-methyl-beta-D-allopyranosyl-(1-4)-O-2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl-(1-4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-, 12,20-diacetate, (3beta,5alpha,12beta,14beta,17alpha,20S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
[17-(1-acetyloxyethyl)-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[17-(1-acetyloxyethyl)-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大叶牛奶菜DA YE NIU NAI CAIKo Condorvine12,20-di-O-Acetyl-dihydrosarcostin-3-O-3-O-methyl-6-deoxy-beta-D-allopyranosyl-(1-4)-O-beta-D-oleandropyranosyl-(1-4)-O-beta-D-cymaropyranoside139502-16-23-{[6-Deoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy}-8,14,17-trihydroxypregnane-12,20-diyl diacetateDTXSID00930494Pregnane-8,12,14,17,20-pentol, 3-((O-6-deoxy-3-O-methyl-beta-D-allopyranosyl-(1-4)-O-2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl-(1-4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-, 12,20-diacetate, (3beta,5alpha,12beta,14beta,17alpha,20S)-[17-(1-acetyloxyethyl)-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034513
Tcmid
13568
Pub Chem
197409
Tcmbank
TCMBANKIN037482
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C46H76O18/c1-22-36(49)40(56-11)37(50)41(59-22)64-39-24(3)58-35(20-31(39)55-10)63-38-23(2)57-34(19-30(38)54-9)62-29-13-14-42(7)28(18-29)12-15-45(52)32(42)21-33(61-27(6)48)43(8)44(51,16-17-46(43,45)53)25(4)60-26(5)47/h22-25,28-41,49-53H,12-21H2,1-11H3
Mol Wt
917.0960000000002
Mol Log P
2.420200000000006
In Ch Ikey
QWXNVJDFMDISDX-UHFFFAOYSA-N
Tcm Name
大叶牛奶菜
Tcm Name2
DA YE NIU NAI CAI
Mol2 Path
/TCM_database/2007_3d_all/13575.mol2
Reference
200
Num Hdonors
5
Tcm Name En
Ko Condorvine
Drug Likeness
0.14
Num Hacceptors
18
Isomeric Smiles
CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C(C4)CCC6(C5CC(C7(C6(CCC7(C(C)OC(=O)C)O)O)C)OC(=O)C)O)C)C)C)O)OC)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C(C4)CCC6(C5CC(C7(C6(CCC7(C(C)OC(=O)C)O)O)C)OC(=O)C)O)C)C)C)O)OC)O
Herb Alias Names
139502-16-2[17-(1-acetyloxyethyl)-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetateDTXSID0093049412,20-di-O-Acetyl-dihydrosarcostin-3-O-3-O-methyl-6-deoxy-beta-D-allopyranosyl-(1-4)-O-beta-D-oleandropyranosyl-(1-4)-O-beta-D-cymaropyranoside3-{[6-Deoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy}-8,14,17-trihydroxypregnane-12,20-diyl diacetatePregnane-8,12,14,17,20-pentol, 3-((O-6-deoxy-3-O-methyl-beta-D-allopyranosyl-(1-4)-O-2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl-(1-4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-, 12,20-diacetate, (3beta,5alpha,12beta,14beta,17alpha,20S)-
Molecular Weight
917.1 g/mol
Molecular Formula
C46H76O18
Num Rotatable Bonds
12