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
- 33899
- Core Entity Id
- 40877
- Source Entity Count
- 1
- Preferred Name
- Stelmatotriterpenoside h
- Name En
- Pubchem Id
- 101239144
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
- Molecular Formula
- C42H66O17
- Molecular Weight
- 842.9730
- Inchikey
- CNYSUPSHAFLXED-ZUAUYZBYSA-N
- Inchi
- InChI=1S/C42H66O17/c1-18-9-12-42(36(54)59-34-30(51)28(49)26(47)22(17-44)57-34)14-13-38(3)19(31(42)41(18,6)55)7-8-23-37(2)15-20(45)32(52)40(5,24(37)10-11-39(23,38)4)35(53)58-33-29(50)27(48)25(46)21(16-43)56-33/h7,18,20-34,43-52,55H,8-17H2,1-6H3/t18-,20-,21-,22-,23-,24-,25-,26-,27+,28+,29-,30-,31-,32+,33+,34+,37-,38-,39-,40-,41-,42+/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]([C@]5(C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)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
- Cas Id
- Ob Score
- Mol Logp
- -1.2431
- Num H Donors
- 11
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Stelmatotriterpenoside H
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Stelmatotriterpenoside h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Stelmatotriterpenoside h
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
HBIN044757
Npass
NPC2178
Tcmid
20274
Pub Chem
101239144
Tcmbank
TCMBANKIN039762
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H66O17/c1-18-9-12-42(36(54)59-34-30(51)28(49)26(47)22(17-44)57-34)14-13-38(3)19(31(42)41(18,6)55)7-8-23-37(2)15-20(45)32(52)40(5,24(37)10-11-39(23,38)4)35(53)58-33-29(50)27(48)25(46)21(16-43)56-33/h7,18,20-34,43-52,55H,8-17H2,1-6H3/t18-,20-,21-,22-,23-,24-,25-,26-,27+,28+,29-,30-,31-,32+,33+,34+,37-,38-,39-,40-,41-,42+/m1/s1
Mol Wt
842.9730000000004
Mol Log P
-1.243099999999995
In Ch Ikey
CNYSUPSHAFLXED-ZUAUYZBYSA-N
Tcm Name
升藤
Tcm Name2
SHENG TENG
Mol2 Path
/TCM_database/2007_3d_all/20290.mol2
Reference
4340
Num Hdonors
11
Tcm Name En
Common Stelmatocrypton
Drug Likeness
0.11
Num Hacceptors
17
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]([C@]5(C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)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
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
Molecular Weight
843 g/mol
Molecular Formula
C42H66O17
Num Rotatable Bonds
6