Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24177
- Core Entity Id
- 30058
- Source Entity Count
- 1
- Preferred Name
- Lantadene b
- Name En
- Pubchem Id
- 15560077
- Smiles Canonical
- CC(=CC(=O)OC1CC(CC2C1(CCC3(C2=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C)C
- Molecular Formula
- C35H52O5
- Molecular Weight
- 552.7960
- Inchikey
- VYPAPFHUHDWCBI-QQAPFUPGSA-N
- Inchi
- InChI=1S/C35H52O5/c1-21(2)18-28(37)40-27-20-30(3,4)19-23-22-10-11-25-32(7)14-13-26(36)31(5,6)24(32)12-15-34(25,9)33(22,8)16-17-35(23,27)29(38)39/h10,18,23-25,27H,11-17,19-20H2,1-9H3,(H,38,39)/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1
- Isomeric Smiles
- CC(=CC(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.9297
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lantadene B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lantadene b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lantadene b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lantadene b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4R,4aS,6aS,6bR,8aR,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-((3-methylbut-2-enoyl)oxy)-10-oxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R,4aS,6aS,6bR,8aR,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-((3-methylbut-2-enoyl)oxy)-10-oxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-10-00-04397 (Beilstein Handbook Reference)
Role
alias
Source
HERB_v2
Preferred
No
Name
3-10-00-04397 (Beilstein Handbook Reference)
Role
alias
Source
itcmdb_public
Preferred
No
Name
467-82-3
Role
alias
Source
HERB_v2
Preferred
No
Name
467-82-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
A54682CY7G
Role
alias
Source
itcmdb_public
Preferred
No
Name
A54682CY7G
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 3078144
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 3078144
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2413418
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2413418
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 3504
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 3504
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-A54682CY7G
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-A54682CY7G
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid(4R,4aS,6aS,6bR,8aR,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-((3-methylbut-2-enoyl)oxy)-10-oxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid3-10-00-04397 (Beilstein Handbook Reference)467-82-3A54682CY7GBRN 3078144CHEMBL2413418HSDB 3504UNII-A54682CY7G
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032635
Npass
NPC93744
Tcmid
12486
Pub Chem
15560077
Tcmbank
TCMBANKIN007660
Etcm Ingredient
Lantadene B
Itcmdb Generated
ITX-INGREDIENT-86AE27AC1AED
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H52O5/c1-21(2)18-28(37)40-27-20-30(3,4)19-23-22-10-11-25-32(7)14-13-26(36)31(5,6)24(32)12-15-34(25,9)33(22,8)16-17-35(23,27)29(38)39/h10,18,23-25,27H,11-17,19-20H2,1-9H3,(H,38,39)/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1
Mol Wt
552.7960000000004
Smiles
CC(=CC(=O)OC1CC(CC2C1(CCC3(C2=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C)C
Mol Log P
7.929700000000009
In Ch Ikey
VYPAPFHUHDWCBI-QQAPFUPGSA-N
Num Hdonors
1
Drug Likeness
0.218
Num Hacceptors
4
Isomeric Smiles
CC(=CC(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C)C
Canonical Smiles
CC(=CC(=O)OC1CC(CC2C1(CCC3(C2=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C)C
Herb Alias Names
467-82-3A54682CY7G(4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid(4R,4aS,6aS,6bR,8aR,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-((3-methylbut-2-enoyl)oxy)-10-oxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acidUNII-A54682CY7GHSDB 3504BRN 30781443-10-00-04397 (Beilstein Handbook Reference)CHEMBL2413418
Molecular Weight
552.380
Molecular Weight
552.8 g/mol
Molecular Formula
C35H52O5
Molecular Formula
C35H52O5
Molecular Formula
C35H52O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.806
Quantitative Estimate Of Drug Likeness（Qed）
0.218