Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3021
- Core Entity Id
- 6546
- Source Entity Count
- 1
- Preferred Name
- 31-norcycloartanyl acetate
- Name En
- Pubchem Id
- 14312806
- Smiles Canonical
- CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1OC(=O)C)C)C(C)CCCC(C)C)C
- Molecular Formula
- C31H52O2
- Molecular Weight
- 456.7550
- Inchikey
- ISALEXQURCJBTI-ZAMQWAALSA-N
- Inchi
- InChI=1S/C31H52O2/c1-20(2)9-8-10-21(3)24-13-15-29(7)27-12-11-25-22(4)26(33-23(5)32)14-16-30(25)19-31(27,30)18-17-28(24,29)6/h20-22,24-27H,8-19H2,1-7H3/t21-,22+,24-,25+,26+,27+,28-,29+,30-,31+/m1/s1
- Isomeric Smiles
- C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1OC(=O)C)C)[C@H](C)CCCC(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.4295
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
31-Norcycloartanyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
31-norcycloartanyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
31-norcycloartanyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
水龙骨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUI LONG GU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Polypody
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
水龙骨SHUI LONG GUJapanese Polypody
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006983
Tcmid
15721
Pub Chem
14312806
Tcmbank
TCMBANKIN040102
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H52O2/c1-20(2)9-8-10-21(3)24-13-15-29(7)27-12-11-25-22(4)26(33-23(5)32)14-16-30(25)19-31(27,30)18-17-28(24,29)6/h20-22,24-27H,8-19H2,1-7H3/t21-,22+,24-,25+,26+,27+,28-,29+,30-,31+/m1/s1
Mol Wt
456.7550000000003
Mol Log P
8.429500000000008
In Ch Ikey
ISALEXQURCJBTI-ZAMQWAALSA-N
Tcm Name
水龙骨
Tcm Name2
SHUI LONG GU
Mol2 Path
/TCM_database/2007_3d_all/15730.mol2
Reference
660
Num Hdonors
0
Tcm Name En
Japanese Polypody
Drug Likeness
0.375
Num Hacceptors
2
Isomeric Smiles
C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1OC(=O)C)C)[C@H](C)CCCC(C)C)C
Canonical Smiles
CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1OC(=O)C)C)C(C)CCCC(C)C)C
Molecular Weight
456.7 g/mol
Molecular Formula
C31H52O2
Num Rotatable Bonds
6