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
- 13993
- Core Entity Id
- 18721
- Source Entity Count
- 1
- Preferred Name
- Celastrine b
- Name En
- Pubchem Id
- 5315764
- Smiles Canonical
- CC1CC(C(C2(C13CC(CC2OC(=O)C=CC4=CC=CC=C4)C(O3)(C)C)C)OC(=O)C)OC(=O)C=CC5=CC=CC=C5
- Molecular Formula
- C35H40O7
- Molecular Weight
- 572.6980
- Inchikey
- AHOFVTNVINYGSD-YWNVXTCZSA-N
- Inchi
- InChI=1S/C35H40O7/c1-23-20-28(40-30(37)18-16-25-12-8-6-9-13-25)32(39-24(2)36)34(5)29(21-27-22-35(23,34)42-33(27,3)4)41-31(38)19-17-26-14-10-7-11-15-26/h6-19,23,27-29,32H,20-22H2,1-5H3/b18-16+,19-17+
- Isomeric Smiles
- CC1CC(C(C2(C13CC(CC2OC(=O)/C=C/C4=CC=CC=C4)C(O3)(C)C)C)OC(=O)C)OC(=O)/C=C/C5=CC=CC=C5
- Cas Id
- Ob Score
- Mol Logp
- 6.1722
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Celastrine B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Celastrine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Celastrine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
CI NAN SHE TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hookedspine Bittersweet
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEBI:229075
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229075
Role
alias
Source
HERB_v2
Preferred
No
Name
[5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (E)-3-phenylprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (E)-3-phenylprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CI NAN SHE TENGHookedspine BittersweetCHEBI:229075[5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (E)-3-phenylprop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020030
Npass
NPC96578
Tcmid
3367
Pub Chem
5315764
Tcmbank
TCMBANKIN043207
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H40O7/c1-23-20-28(40-30(37)18-16-25-12-8-6-9-13-25)32(39-24(2)36)34(5)29(21-27-22-35(23,34)42-33(27,3)4)41-31(38)19-17-26-14-10-7-11-15-26/h6-19,23,27-29,32H,20-22H2,1-5H3/b18-16+,19-17+
Mol Wt
572.6980000000003
Mol Log P
6.172200000000007
In Ch Ikey
AHOFVTNVINYGSD-YWNVXTCZSA-N
Tcm Name2
CI NAN SHE TENG
Mol2 Path
/TCM_database/2007_3d_all/03367.mol2
Reference
384
Num Hdonors
0
Tcm Name En
Hookedspine Bittersweet
Drug Likeness
0.223
Num Hacceptors
7
Isomeric Smiles
CC1CC(C(C2(C13CC(CC2OC(=O)/C=C/C4=CC=CC=C4)C(O3)(C)C)C)OC(=O)C)OC(=O)/C=C/C5=CC=CC=C5
Canonical Smiles
CC1CC(C(C2(C13CC(CC2OC(=O)C=CC4=CC=CC=C4)C(O3)(C)C)C)OC(=O)C)OC(=O)C=CC5=CC=CC=C5
Herb Alias Names
CHEBI:229075[5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (E)-3-phenylprop-2-enoate
Molecular Formula
C35H40O7
Num Rotatable Bonds
7