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
- 33898
- Core Entity Id
- 40876
- Source Entity Count
- 1
- Preferred Name
- Stelmatotriterpenoside g
- Name En
- Pubchem Id
- 101239143
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O
- Molecular Formula
- C48H78O20
- Molecular Weight
- 975.1320
- Inchikey
- NTUNGHVMDKOROX-UEBJVXGBSA-N
- Inchi
- InChI=1S/C48H78O20/c1-20-10-13-48(42(61)68-41-36(33(58)30(55)25(19-51)65-41)66-39-34(59)31(56)28(53)23(17-49)63-39)15-14-45(5)21(37(48)47(20,7)62)8-9-27-44(4)16-22(52)38(43(2,3)26(44)11-12-46(27,45)6)67-40-35(60)32(57)29(54)24(18-50)64-40/h8,20,22-41,49-60,62H,9-19H2,1-7H3/t20-,22-,23-,24-,25-,26+,27-,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,44+,45-,46-,47-,48+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.9179
- Num H Donors
- 13
- Num H Acceptors
- 20
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.0680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Stelmatotriterpenoside G
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Stelmatotriterpenoside g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Stelmatotriterpenoside g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
升藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHENG TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Stelmatocrypton
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
升藤SHENG TENGCommon Stelmatocrypton
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044756
Npass
NPC290389
Tcmid
20273
Pub Chem
101239143
Tcmbank
TCMBANKIN043441
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C48H78O20/c1-20-10-13-48(42(61)68-41-36(33(58)30(55)25(19-51)65-41)66-39-34(59)31(56)28(53)23(17-49)63-39)15-14-45(5)21(37(48)47(20,7)62)8-9-27-44(4)16-22(52)38(43(2,3)26(44)11-12-46(27,45)6)67-40-35(60)32(57)29(54)24(18-50)64-40/h8,20,22-41,49-60,62H,9-19H2,1-7H3/t20-,22-,23-,24-,25-,26+,27-,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,44+,45-,46-,47-,48+/m1/s1
Mol Wt
975.1320000000005
Mol Log P
-1.917899999999989
In Ch Ikey
NTUNGHVMDKOROX-UEBJVXGBSA-N
Tcm Name
升藤
Tcm Name2
SHENG TENG
Mol2 Path
/TCM_database/2007_3d_all/20289.mol2
Reference
4340
Num Hdonors
13
Tcm Name En
Common Stelmatocrypton
Drug Likeness
0.068
Num Hacceptors
20
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O
Molecular Weight
975.1 g/mol
Molecular Formula
C48H78O20
Num Rotatable Bonds
9