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
- 19880
- Core Entity Id
- 25278
- Source Entity Count
- 1
- Preferred Name
- Garciosaterpene c
- Name En
- Pubchem Id
- 6479441
- Smiles Canonical
- CC(CCC=C(C)C(=O)O)C1CCC2(C1=CCC3C2(CCC4C3(CCC(=O)C4(C)C)C)C)C
- Molecular Formula
- C30H46O3
- Molecular Weight
- 454.6950
- Inchikey
- XGLGKGPLQGDHQD-CJGNHJLSSA-N
- Inchi
- InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-29(6)22(21)11-12-24-28(5)16-15-25(31)27(3,4)23(28)14-18-30(24,29)7/h10-11,19,21,23-24H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,23+,24+,28+,29+,30+/m1/s1
- Isomeric Smiles
- C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@]2(C1=CC[C@@H]3[C@@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.6079
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Garciosaterpene c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Garciosaterpene c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
garciosaterpene c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(8alpha,9beta,14beta,24E)-3-Oxodammara-12,24-dien-26-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(8alpha,9beta,14beta,24E)-3-Oxodammara-12,24-dien-26-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E,6R)-2-methyl-6-[(5R,8S,9S,10R,14R,17R)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,6R)-2-methyl-6-[(5R,8S,9S,10R,14R,17R)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(8alpha,9beta,14beta,24E)-3-Oxodammara-12,24-dien-26-oic acid(E,6R)-2-methyl-6-[(5R,8S,9S,10R,14R,17R)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027357
Npass
NPC1729
Tcmid
8225
Pub Chem
6479441
Tcmbank
TCMBANKIN041983
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-29(6)22(21)11-12-24-28(5)16-15-25(31)27(3,4)23(28)14-18-30(24,29)7/h10-11,19,21,23-24H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,23+,24+,28+,29+,30+/m1/s1
Mol Wt
454.6950000000004
Smiles
CC(CCC=C(C)C(=O)O)C1CCC2(C1=CCC3C2(CCC4C3(CCC(=O)C4(C)C)C)C)C
Mol Log P
7.607900000000009
In Ch Ikey
XGLGKGPLQGDHQD-CJGNHJLSSA-N
Mol2 Path
/TCM_database/2007_3d_all/08226.mol2
Reference
5491
Num Hdonors
1
Drug Likeness
0.343
Num Hacceptors
2
Isomeric Smiles
C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@]2(C1=CC[C@@H]3[C@@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
Canonical Smiles
CC(CCC=C(C)C(=O)O)C1CCC2(C1=CCC3C2(CCC4C3(CCC(=O)C4(C)C)C)C)C
Herb Alias Names
(E,6R)-2-methyl-6-[(5R,8S,9S,10R,14R,17R)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid(8alpha,9beta,14beta,24E)-3-Oxodammara-12,24-dien-26-oic acid
Molecular Weight
454.7 g/mol
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Num Rotatable Bonds
5