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
- 2122
- Core Entity Id
- 5548
- Source Entity Count
- 1
- Preferred Name
- 2-methybicyclo(4. 3. 0)non-1(6)-ene
- Name En
- Pubchem Id
- 45112774
- Smiles Canonical
- CC(C)C(=O)C12C=CC(C(C1=O)(CC(C2(C)CCCC(C)(C)OC)CC=C(C)C)CC=C(C)C)S(=O)C
- Molecular Formula
- C32H52O4S
- Molecular Weight
- 532.8310
- Inchikey
- RAVYBVKGFQMVKT-FTWJSOIJSA-N
- Inchi
- InChI=1S/C32H52O4S/c1-22(2)13-14-25-21-31(19-15-23(3)4)26(37(11)35)16-20-32(28(31)34,27(33)24(5)6)30(25,9)18-12-17-29(7,8)36-10/h13,15-16,20,24-26H,12,14,17-19,21H2,1-11H3/t25-,26?,30+,31+,32+,37?/m1/s1
- Isomeric Smiles
- CC(C)C(=O)[C@@]12C=CC([C@@](C1=O)(C[C@H]([C@]2(C)CCCC(C)(C)OC)CC=C(C)C)CC=C(C)C)S(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 7.4044
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2- methybicyclo(4. 3. 0)non- 1(6)- ene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methybicyclo(4. 3. 0)non-1(6)-ene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methybicyclo(4. 3. 0)non-1(6)-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
2- methybicyclo(4. 3. 0)non- 1(6)- ene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005931
Tcmid
34877
Pub Chem
45112774
Tcmbank
TCMBANKIN023330
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H52O4S/c1-22(2)13-14-25-21-31(19-15-23(3)4)26(37(11)35)16-20-32(28(31)34,27(33)24(5)6)30(25,9)18-12-17-29(7,8)36-10/h13,15-16,20,24-26H,12,14,17-19,21H2,1-11H3/t25-,26?,30+,31+,32+,37?/m1/s1
Mol Wt
532.8310000000002
Smiles
CC(C)C(=O)C12C=CC(C(C1=O)(CC(C2(C)CCCC(C)(C)OC)CC=C(C)C)CC=C(C)C)S(=O)C
Mol Log P
7.40440000000001
In Ch Ikey
RAVYBVKGFQMVKT-FTWJSOIJSA-N
Num Hdonors
0
Drug Likeness
0.194
Num Hacceptors
4
Isomeric Smiles
CC(C)C(=O)[C@@]12C=CC([C@@](C1=O)(C[C@H]([C@]2(C)CCCC(C)(C)OC)CC=C(C)C)CC=C(C)C)S(=O)C
Canonical Smiles
CC(C)C(=O)C12C=CC(C(C1=O)(CC(C2(C)CCCC(C)(C)OC)CC=C(C)C)CC=C(C)C)S(=O)C
Molecular Formula
C32H52O4S
Molecular Formula
C32H52O4S
Num Rotatable Bonds
12