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
- 79
- Core Entity Id
- 830
- Source Entity Count
- 1
- Preferred Name
- 21-methyl bacchara-12,22(29)-diene
- Name En
- Pubchem Id
- 5319514
- Smiles Canonical
- CC(CCC1(CCC2(C3CCC4C(CCCC4(C3CC=C2C1)C)(C)C)C)C)C(=C)C
- Molecular Formula
- C30H50
- Molecular Weight
- 410.7300
- Inchikey
- RCKVQCIIGWDRSO-FNJQBFQGSA-N
- Inchi
- InChI=1S/C30H50/c1-21(2)22(3)14-17-28(6)18-19-29(7)23(20-28)10-11-25-24(29)12-13-26-27(4,5)15-9-16-30(25,26)8/h10,22,24-26H,1,9,11-20H2,2-8H3/t22?,24?,25?,26?,28-,29?,30-/m1/s1
- Isomeric Smiles
- CC(CC[C@@]1(CCC2(C3CCC4[C@@](C3CC=C2C1)(CCCC4(C)C)C)C)C)C(=C)C
- Cas Id
- Ob Score
- Mol Logp
- 9.3642
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
21-Methyl bacchara-12,22(29)-diene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
21-methyl bacchara-12,22(29)-diene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
21-methyl bacchara-12,22(29)-diene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
21-methyl bacchara-12,22(29)-diene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003579
Npass
NPC157256
Tcmid
14145
Pub Chem
5319514
Tcmbank
TCMBANKIN002634
Etcm Ingredient
21-Methyl bacchara-12,22(29)-diene
Itcmdb Generated
ITX-INGREDIENT-105C7629ED38
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H50/c1-21(2)22(3)14-17-28(6)18-19-29(7)23(20-28)10-11-25-24(29)12-13-26-27(4,5)15-9-16-30(25,26)8/h10,22,24-26H,1,9,11-20H2,2-8H3/t22?,24?,25?,26?,28-,29?,30-/m1/s1
Mol Wt
410.7300000000002
Smiles
CC(CCC1(CCC2(C3CCC4C(CCCC4(C3CC=C2C1)C)(C)C)C)C)C(=C)C
Mol Log P
9.3642
In Ch Ikey
RCKVQCIIGWDRSO-FNJQBFQGSA-N
Num Hdonors
0
Drug Likeness
0.405
Num Hacceptors
0
Isomeric Smiles
CC(CC[C@@]1(CCC2(C3CCC4[C@@](C3CC=C2C1)(CCCC4(C)C)C)C)C)C(=C)C
Canonical Smiles
CC(CCC1(CCC2(C3CCC4C(CCCC4(C3CC=C2C1)C)(C)C)C)C)C(=C)C
Molecular Weight
410.390
Molecular Formula
C30H50
Molecular Formula
C30H50
Molecular Formula
C30H50
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.880
Quantitative Estimate Of Drug Likeness（Qed）
0.405