Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14569
- Core Entity Id
- 19359
- Source Entity Count
- 1
- Preferred Name
- Cirenshenoside s
- Name En
- Pubchem Id
- 101778160
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(C(O9)CO)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O
- Molecular Formula
- C54H88O23
- Molecular Weight
- 1105.2750
- Inchikey
- SAJIUZSFTKLJCY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C54H88O23/c1-22(2)24-10-15-54(49(69)77-48-42(67)38(63)35(60)28(74-48)20-70-45-43(68)39(64)44(27(19-56)73-45)76-46-40(65)36(61)33(58)23(3)71-46)17-16-52(6)25(32(24)54)8-9-30-50(4)13-12-31(51(5,21-57)29(50)11-14-53(30,52)7)75-47-41(66)37(62)34(59)26(18-55)72-47/h23-48,55-68H,1,8-21H2,2-7H3
- Isomeric Smiles
- CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(C(O9)CO)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.1794
- Num H Donors
- 14
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cirenshenoside S
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cirenshenoside S
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cirenshenoside s
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cirenshenoside s
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
东北刺人参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DONG BEI CI REN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Northeast Spineginseng*, Tall Oplopanax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
226572-11-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
226572-11-8
Role
alias
Source
HERB_v2
Preferred
No
Name
[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
东北刺人参DONG BEI CI REN SHENNortheast Spineginseng*, Tall Oplopanax226572-11-8[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020711
Npass
NPC171499
Tcmid
3737
Pub Chem
101778160133561692
Tcmbank
TCMBANKIN039530
Etcm Ingredient
Cirenshenoside S
Itcmdb Generated
ITX-INGREDIENT-3ADE8938B716
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C54H88O23/c1-22(2)24-10-15-54(49(69)77-48-42(67)38(63)35(60)28(74-48)20-70-45-43(68)39(64)44(27(19-56)73-45)76-46-40(65)36(61)33(58)23(3)71-46)17-16-52(6)25(32(24)54)8-9-30-50(4)13-12-31(51(5,21-57)29(50)11-14-53(30,52)7)75-47-41(66)37(62)34(59)26(18-55)72-47/h23-48,55-68H,1,8-21H2,2-7H3
Mol Wt
1105.275
Mol Log P
-2.179399999999986
In Ch Ikey
SAJIUZSFTKLJCY-UHFFFAOYSA-N
Tcm Name
东北刺人参
Tcm Name2
DONG BEI CI REN SHEN
Mol2 Path
/TCM_database/2007_3d_all/03737.mol2
Reference
4840
Num Hdonors
14
Tcm Name En
Northeast Spineginseng*, Tall Oplopanax
Drug Likeness
0.053
Num Hacceptors
23
Isomeric Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(C(O9)CO)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(C(O9)CO)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O
Herb Alias Names
226572-11-8[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
Molecular Weight
1104.570
Molecular Weight
1105.3 g/mol
Molecular Formula
C54H88O23
Molecular Formula
C54H88O23
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.020
Quantitative Estimate Of Drug Likeness（Qed）
0.053